157. Jiachen Sun, Chunlei Pei, Sai Chen, Wei Wang, Xianhui Wang, Guodong Sun, Zhi-Jian Zhao, and Jinlong Gong*, “Role of Oxygen Transfer and Surface Reaction in Catalytic Performance of VOx-Ce1-xZrxO2 for Propane Dehydrogenation,” 2023, submitted.

156. Xian Yao, Xianhua Zhang, Rui Liu, Chunlei Pei, Zhi-Jian Zhao, and Jinlong Gong*, “Oxygen Activity Regulation over LaNiO3 Perovskites by Ti Substitution for Chemical Looping Partial Oxidation of Methane,” 2023, submitted.

155. Shiyu Zhen, Xiaoyun Lin, Gong Zhang, Dongfang Cheng, Chenggong Jiang, Xiangcheng Shi, Shican Wu, Zhi-Jian Zhao*, and Jinlong Gong, “Accessing the Nature of Active Sites and Particle Size Effect for Reduction of Carbon Dioxide over Cu-based Catalysts,” 2023, submitted (invited). .

154. Tao Liu, Chunlei Pei, Tingting Yang, Xianhua Zhang, Rui Liu, Zhi-Jian Zhao, and Jinlong Gong*, “Promoted Oxygen Release from Copper-ceria Interfacial Sites for Selective Hydrogen Production,” 2023, submitted. 

153. Rui Liu, Xianhua Zhang, Tao Liu, Xian Yao, Zhi-Jian Zhao, Chunlei Pei*, and Jinlong Gong*, “Dynamic Oxygen Migration and Reaction over Ceria-Supported Nickel Oxides in Chemical Looping Partial Oxidation of Methane,” Appl. Catal. B 2023, under revisions.

152. Kailang Li, Xianghong Li, Lulu Li, Xin Chang, Shican Wu, Chengsheng Yang, Xiwen Song, Zhi-Jian Zhao*, and Jinlong Gong*, “Nature of Catalytic Behavior of Cobalt Oxides for CO2 Hydrogenation,” JACS Au 2023, in press. 

151. Jing Zhao, Peng Zhang, Tenghui Yuan, Dongfang Cheng, Shiyu Zhen, Hui Gao, Tuo Wang, Zhi-Jian Zhao, and Jinlong Gong*, “Modulation of *CHxO Adsorption to Facilitate Electrocatalytic Reduction of CO2 to CH4 over Cu-based Catalysts,” J. Am. Chem. Soc. 2023, under revisions. 

150. Xiaoyun Lin, Yongtao Wang, Xin Chang, Shiyu Zhen, Zhi-Jian Zhao*,and Jinlong Gong*, “Designing Electrocatalysts for Nitrogen Reduction via a Universal Descriptor,” Angew. Chem. Int. Ed. 2023, under revisions.

149. Xiangcheng Shi, Dongfang Cheng, Ran Zhao, Shican Wu, Shiyu Zhen, Zhi-Jian Zhao*, and Jinlong Gong*, “Accessing Complex Reconstructed Structures with Hybrid Global Optimization Accelerated via on-the-fly Machine Learning,” 2023, submitted.

148. Jiachen Sun, Sai Chen, Chunlei Pei, Zhi-Jian Zhao, Shengbao He, and Jinlong Gong*, “Advances in Chemical-looping Oxidative Dehydrogenation of Light Alkanes,” 2023, submitted.

147. Yifeng Zhu, Ran Luo, Katherine Koh, Libor Kovarik, John L. Fulton, Johannes A. Lercher, Zhi-Jian Zhao*, Jinlong Gong*, and Oliver Y. Gutiérrez*, “Formation of (Rh-Fe)-FeOx Complex Sites Enables Methanol Synthesis from CO2,” 2023, submitted.

146. Xin Chang, Zhenpu Lu, Xianhui Wang, Zhi-Jian Zhao*, and Jinlong Gong*, “Tracking C–H Bond Activation for Propane Dehydrogenation over Metal and Alloy Systems: Work Function Shines,” ACS Catal. 2023, under revisions.

145. Gong Zhang, Lulu Li, Zhi-Jian Zhao, Tuo Wang*, and Jinlong Gong*, “Electrochemical Approaches for CO2 Conversion on Copper-based Catalysts,” Acc. Mater. Res. 2023, in press (invited)  (Cover Story). 

144. Xianhui Wang, Chunlei Pei, Zhi-Jian Zhao, Sai Chen, Jiachen Sun, Hongbo Song, Guodong Sun, Wei Wang, Xin Chang, Xianhua Zhang and Jinlong Gong*, “Coupling Acid Catalysis and Selective Oxidation over MoO2-Fe2O3 for Chemical Looping Oxidative Dehydrogenation of Propane,” Nature Commun. 2023, under revisions.

143. Lulu Li, Zhi-Jian Zhao, Gong Zhang, Dongfang Cheng, Xin Chang, Xintong Yuan, Tuo Wang, and Jinlong Gong*, “Neural Network Accelerated Investigation of the Dynamic Structure-Performance Relations of Electrochemical CO2 Reduction over SnOx Surfaces,” Research 2023, in press. 

142 Sai Chen, Ran Luo, Zhi-Jian Zhao, Chunlei Pei, Yiyi Xu, Zhenpu Lu, Chengjie Zhao, Hongbo Song, Lirong Zheng, and Jinlong Gong*, Concerted Oxygen Diffusion via Heterogeneous Oxide Interface for Intensified Propane Dehydrogenation, Nature Commun. 2023, under revisions.

141. Ran Luo, Sai Chen, Xin Chang, Shijia Sun, Chunlei Pei, Zhi-Jian Zhao*, and Jinlong Gong*, Role of Delocalized Electrons on the Doping Effect in Vanadia for Chemical Looping Oxidative Propane Dehydrogenation, Chem 2023, under revisions.

140. Guodong Sun#, Zhi-Jian Zhao#, Shijia Sun, Chunlei Pei, Sai Chen, Rentao Mu, Tingting Zhang, Lirong Zheng, and Jinlong Gong*, Transient Gallium Hydrides as Dynamic Active Sites for Catalytic Propane Dehydrogenation, 2022, submitted.

139. Xin Chang, Zhi-Jian Zhao, Sai Chen, Shenjun Zha, and Jinlong Gong*, Designing Single-Site Alloy Catalysts by Degree of Isolation, Nature Nanotechnol. 2023, in press

138.Chengjie Zhao, Chunlei Pei, Jiachen Sun, Zhi-Jian Zhao, and Jinlong Gong*, “Non-ideal Characteristics in a Micro Packed-bed Reactor: a Coupled Reaction-transport CFD Analysis for Propane Dehydrogenation,” Chem. Eng. Sci. 2023, 267, 118316 (invited). 


137. Jing Zhao, Peng Zhang, Lulu Li, Tenghui Yuan, Hui Gao, Gong Zhang, Tuo Wang, Zhi-Jian Zhao, and Jinlong Gong*, “SrO-Layer Insertion in Ruddlesden-Popper Sn-Based Perovskite Enables Efficient CO2 Electroreduction towards Formate,” Chem. Sci. 2022, 13, 8829-8833.

136. Xiwen Song, Chengsheng Yang, Xianghong Li, Zhongyan Wang, Chunlei Pei, Zhi-Jian Zhao, and Jinlong Gong*, On the Role of Hydroxyl Groups on Cu/Al2O3 for CO2 Hydrogenation, ACS Catal. 2022, 12, 14162-14172 (Cover Story).

135. Jia Yu, Peng Zhang, Lulu Li, Kailang Li, Gong Zhang, Tuo Wang, Zhi-Jian Zhao, and Jinlong Gong*, Electroreductive Coupling of Benzaldehyde by Balancing the Formation and Dimerization of the Ketyl Intermediate, Nature Commun. 2022, 13, 7909.

134. Shenjun Zha, Dmitry I. Sharapa, Sihang Liu, Zhi-Jian Zhao, Felix Studt,* Modeling CoCu Nanoparticles Using Neural Network Accelerated Monte Carlo Simulations, J. Phys. Chem. A, 2022, in press.

133. Hongbo Song, Wei Wang, Jiachen Sun, Xianhui Wang, Xianhua Zhang, Sai Chen, Chunlei Pei*, and Zhi-Jian Zhao*, Chemical looping oxidative propane dehydrogenation controlled by oxygen bulk diffusion over FeVO4 oxygen carrier pellets, CJChE, 2022, in press,

132. Xiaohe Liu, Xianhui Wang, Shiyu Zhen, Guodong Sun, Chunlei Pei, Zhi-Jian Zhao, and Jinlong Gong*, Support Stabilized PtCu Single-atom Alloys for Propane Dehydrogenation, Chem. Sci. 2022, 13, 9537-9543.

131. Chenggong Jiang, Hongbo Song, Guodong Sun, Xin Chang, Shican Wu, Shiyu Zhen, Zhi-Jian Zhao*, and Jinlong Gong*, Data-driven Interpretable Descriptors for Structure-Activity Relation of Surface Lattice Oxygen on Doped Vanadium Oxides, Angew. Chem. Int. Ed. 2022, 61, e202206758 (Hot Article).

130. Zhongyan Wang, Chengsheng Yang, Xianghong Li, Xiwen Song, Chunlei Pei, Zhi-Jian Zhao*, and Jinlong Gong, The Role of CO2 Dissociation in CO2 Hydrogenation to Ethanol on CoCu/SiO2 Catalysts, Nano Res. 2022, in press.

129. Yan Wang, Chunlei Pei, Xianhui Wang, Guodong Sun, Zhi-Jian Zhao, and Jinlong Gong*, The Role of Pentacoordinate Al3+ Sites of Pt/Al2O3 Catalysts in Propane Dehydrogenation, Fundamental Res. 2022, in press.

128. Yanan Wang, Chunlei Pei, Zhi-Jian Zhao*, and Jinlong Gong*, Kinetically Rate-determining Step Modulation by Metal–Support Interactions and Consequent Reactivity Promotion for CO Oxidation on Pt/CeO2, Sci. China Chem. 2022, 65, 2038-2044.

127. Yongtao Wang, Peng Zhang, Xiaoyun Lin, Gong Zhang, Hui Gao, Qingzhen Wang, Zhi-Jian Zhao, Tuo Wang*, and Jinlong Gong, Wide-pH-range Adaptable Ammonia Electrosynthesis from Nitrate on Cu-Pd Interfaces, Sci. China Chem. 2022, in press. 

126. Zhi-Jian Zhao, and Jinlong Gong*, Catalyst Design via Descriptors, Nature Nanotechnol. 2022, 17, 563-564 (invited).

125. Tingting Zhang, Chunlei Pei, Guodong Sun, Sai Chen, Zhi-Jian Zhao, Shijia Sun, Zhenpu Lu, Yiyi Xu, and Jinlong Gong*, “Synergistic Mechanism of Platinum-GaOx Catalysts for Propane Dehydrogenation,” Angew. Chem. Int. Ed. 2022, 61, e202201453.

124. Jing Zhao, Peng Zhang, Lulu Li, Tenghui Yuan, Hui Gao, Gong Zhang, Tuo Wang, Zhi-Jian Zhao, and Jinlong Gong*, SrO-Layer Inserting in Ruddlesden-Popper Sn-Based Perovskite Enables Efficient CO2 Electroreduction towards Formate, Chem. Sci. 2022, 13, 8829-8833.

123. Shiyu Zhen, Gong Zhang, Dongfang Cheng, Hui Gao, Lulu Li, Xiaoyun Lin, Zheyuan Ding, Zhi-Jian Zhao*, and Jinlong Gong*, Nature of the Active Sites of Copper Zinc Catalysts for Carbon Dioxide Electroreduction, Angew. Chem. Int. Ed. 2022, 61, e202201913. (Hot Article)

122. Chenggong Jiang, Xin Chang, Xianhui Wang, Zhi-Jian Zhao*, and Jinlong Gong*, Enhanced C-H Bond Activation by Tuning the Local Environment of Surface Lattice Oxygen of MoO3, Chem. Sci. 2022, 13, 7468-7474.

121. Gong Zhang, Mengmeng Zhang, Dongfang Cheng, Yongtao Wang, Shiyu Zhen, Lulu Li, Zhi-Jian Zhao, Tuo Wang, and Jinlong Gong*, Selective CO2 Electroreduction to Methanol via Enhanced Oxygen Bonding over Molybdenum-hybridized Metal Carbides, Nature Commun. 2022, 13, 7768. 

120. Lei Zhang#, Qi Wang#, Lulu Li#, Mohammad Norouzi Banis, Junjie Li, Keegan Adair, Yipeng Sun, Ruying Li, Zhi-Jian Zhao*, Meng Gu*, Xueliang Sun*, Nano Energy, 2022, 93, 106813.

119. Hao Tian, Chunlei Pei, Sai Chen, Yang Wu, Zhi-Jian Zhao, and Jinlong Gong*, Regulation of Oxygen Activity by Lattice Confinement over NixMg1-xO Catalysts for Renewable Hydrogen Production, Engineering 2022, 12, 62-69.

118. Sihang Liu, Chengsheng Yang, Shenjun Zha, Dmitry Sharapa, Felix Studt, Zhi-Jian Zhao* and Jinlong Gong, Moderate Surface Segregation Promotes Selective Ethanol Production in CO2 Hydrogenation Reaction over CoCu Alloys, Angew. Chem. Int. Ed. 2022, 61, e202109027.

117. 傅杰,赵志坚,张国俊*,2021年度国家自然科学基金委员会化学工程与工业化学科学基金项目申请和评审工作综述,化工进展 2022, 41, 513-518.


116. Xiangcheng Shi, Xiaoyun Lin, Rn Luo, Shican Wu, Lulu Li, Zhi-Jian Zhao*, and Jinlong Gong*, Dynamics of Catalytic Process at Operando Conditions, JACS Au 2021, 1, 2100-2120 (invited) (Cover Story).

115. Shijia Sun, Guodong Sun, Chunlei Pei, Zhi-Jian Zhao*, and Jinlong Gong*, Origin of Performances of Pt/Cu Single-Atom Alloy Catalysts for Propane Dehydrogenation, J. Phys. Chem. C 2021, 125, 18708-18716 (Cover Story).

114. Xintong Yuan, Sai Chen, Dongfang Cheng, Lulu Li, Wenjin Zhu, Dazhong Zhong, Zhi-Jian Zhao, Jingkun Li, Tuo Wang, and Jinlong Gong*, Controllable Cu0-Cu+ Sites for Electrocatalytic Reduction of Carbon Dioxide, Angew. Chem. Int. Ed. 2021, 60, 15344-15347.

113. Dongfang Cheng#, Zhi-Jian Zhao#, Gong Zhang, Piaoping Yang, Lulu Li, Hui Gao, Sihang Liu, Xin Chang, Sai Chen, Tuo Wang, and Jinlong Gong*, Identification of Active Sites in CO2 Electroreduction over Oxide-derived Copper Catalysts, Nature Commun.  2021, 12, 395.
v      Highlighted by Chemical & Engineering News (ACS): Study distinguishes structure and function of catalytically active sites on copper that reduce CO₂, January 21, 2021.

112. Dazhong Zhong#, Zhi-Jian Zhao#, Qiang Zhao#, Dongfang Cheng, Bin Liu, Gong Zhang, Wanyu Deng, Hao Dong, Lei Zhang, Jingkun Li, Jinping Li*, and Jinlong Gong*, Coupling of Cu(100) and (110) Promotes Carbon Dioxide Conversion to Hydrocarbons and Alcohols, Angew. Chem. Int. Ed. 2021, 60, 4879-4885.

111. Hao Tian, Chunlei Pei, Yang Wu, Sai Chen, Zhi-Jian Zhao, and Jinlong Gong*, Tunable Metal-Oxide Interaction with Balanced Ni0/Ni2+ Sites of NixMg1-xO for Ethanol Steam Reforming , Appl. Catal. B 2021, 293, 120178.

110. Xiaoyun Lin, Lulu Li, Xin Chang, Chunlei Pei, Zhi-Jian Zhao*, and Jinlong Gong, Black Phosphorus Hosted Single Atom Catalyst for Electrocatalytic Nitrogen Reduction, Sci. China Mater. 2021, 64, 1173-1181.

109. Xiangcheng Shi, Zhi-Jian Zhao*, and Jinlong Gong, Advances in Genetic Algorithm for Global Structure Optimization in Catalytic Systems, CIESC J.  2021, 72, 27-41

108. Jieli Wang, Xin Chang, Sai Chen, Guodong Sun, Xiaohong Zhou, Evgeny Vovk, Yong Yang, Wanyu Deng, Zhi-Jian Zhao, Rentao Mu, and Jinlong Gong*, Recoverable Surface Alloy over Pt-Sn Catalysts for Highly Selective Propane Dehydrogenation, ACS Catal. 2021, 11, 4401-4410 (Cover Story).

107. Gong Zhang#, Zhi-Jian Zhao#, Dongfang Cheng, Huimin Li, Bin Liu, Qingzhen Wang, Hui Gao, Jinyu Guo, Geoffrey A. Ozin, Tuo Wang* and Jinlong Gong*, 8% Efficiency Solar-to-Ethylene Cu(100) Facet Selective CO2 Electrocatalysis, Nature Commun. 2021, 12, 5745. (Editor Featured Article).

106. Huimin Li#, Tuo Wang#, Shanshan Liu, Zhibin Luo, Lulu Li, Huaiyuan Wang, Zhi-Jian Zhao, and Jinlong Gong*, Controllable Distribution of Oxygen Vacancy in Grain Boundaries of p-Si/TiO2 Photocathodes for Solar Water Splitting, Angew. Chem. Int. Ed. 2021, 60, 4034-4037.

105. Sai Chen, Rentao Mu, Zhi-Jian Zhao, Xin Chang, Jun Luo, Stephen C. Purdy, Jeremy Kropf, Guodong Sun, Jeffrey T. Miller, Xiaohong Zhou, Evgeny Vovk, Yong Yang, Liang Zeng, and Jinlong Gong*, Robust Alkane Dehydrogenation on Single-site Intermetallic Catalysts, Chem 2021, 7, 387-405 (Cover Story).

104. Piaoping Yang, Lulu Li, Dongfang Cheng, Zhi-Jian Zhao*, and Jinlong Gong, Revealing the Particle Size Effect of Au and Pd Catalysts for CO2 Electrochemical Reduction by “Realistic” Density Functional Theory Models, Chinese J. Catal. 2021, 42, 817-823.

103. 傅杰,赵志坚,张国俊*,石油化工联合基金管理总结与展望,中国科学基金,2021, 35, 18-22.

102. 赵志坚,傅杰,赵长建,张国俊*,盐湖联合基金实施概况与展望,化工学报,2021, 72, 3188-3193.

101. 朱旺喜*,赵志坚,杨晓伟,2020年度国家自然科学基金委员会“化学工程与工业化学”科学基金项目申请和评审工作综述,化工进展 2021, 40, 559-564.


100. Zhi-Jian Zhao, and Jinlong Gong*, Golden touch of the nanoparticles, Nat. Nanotechnol 2020, 15, 1-2.

99. Jimin Song, Sihang Liu, Chengsheng Yang, Guishuo Wang, Hao Tian, Zhi-Jian Zhao, Rentao Mu*, and Jinlong Gong, The Role of Al Doping in Pd/ZnO Catalyst for CO2 Hydrogenation to Methanol, Appl. Catal. B 2020, 263,  118367.

98. Chengsheng Yang, Chunlei Pei, Ran Luo, Sihang Liu, Yanan Wang, Zhongyan Wang, Zhi-Jian Zhao, and Jinlong Gong*, Strong Electronic Oxide-support Interaction over In2O3/ZrO2 Catalysts for Highly Selective Hydrogenation of CO2 to Methanol, J. Am. Chem. Soc. 2020, 142, 19523-19531.

97. Quan Xiao, Yanan Wang, Zhi-Jian Zhao, Chunlei Pei, Sai Chen, Lijun Gao, Rentao Mu, Qiang Fu, and Jinlong Gong*, Defects-mediated Reactivity of Pt/TiO2 Catalysts: the Different Role of Titanium and Oxygen Vacancies, Sci. China Chem. 2020, 63, 1323-1330

96. Sihang Liu, Zhi-Jian Zhao*, and Jinlong Gong, Exploring the Initial Oxidation of Pt, Pt3Ni, Pt3Au(111) Surfaces: A Genetic Algorithm based Global Optimization with Density Functional Theory, Green Chem. Eng. 2020, 1, 56-62 (invited).

95. Lulu Li, Xin Chang, Xiaoyun Lin, Zhi-Jian Zhao*, and Jinlong Gong*, Theoretical Insights into Single-Atom Catalysts, Chem. Soc. Rev. 2020, 49, 8156-8178 (invited).

94. Xianhua Zhang, Yinghui Su, Chunlei Pei, Rui Liu, Zhi-Jian Zhao, and Jinlong Gong*, Chemical Looping Steam Reforming of Methane over Ce-doped Perovskites, Chem. Eng. Sci. 2020, 223, 115707 (invited).

93. Yufei Xie, Ran Luo, Guodong Sun, Sai Chen, Zhi-Jian Zhao, Rentao Mu, and Jinlong Gong*, Facilitating the Reduction of V-O Bonds on VOx/ZrO2 Catalysts for Non-oxidative Propane Dehydrogenation, Chem. Sci. 2020, 11, 3845-3851 (invited).

92. Sai Chen, Chunlei Pei, Xin Chang, Zhi-Jian Zhao, Rentao Mu, Yiyi Xu, and Jinlong Gong*, Coverage-dependent Behaviors of Vanadium Oxides for Chemical Looping Oxidative Dehydrogenation, Angew. Chem. Int. Ed. 2020, 59, 22072-22079 (Hot Article).

91. Zhiqiang Chen, Tuo Wang, Bin Liu, Dongfang Cheng, Congling Hu, Gong Zhang, Wenjin Zhu, Huaiyuan Wang, Zhi-Jian Zhao, and Jinlong Gong*, Grain-Boundary-Rich Copper for Efficient Solar-Driven Electrochemical CO2 Reduction to Ethylene and Ethanol, J. Am. Chem. Soc. 2020, 142, 6878-6883

90.Congling Hu, Lulu, Li, Wanyu Deng, Gong Zhang, Wenjin Zhu, Xintong Yuan, Lei Zhang, Zhi-Jian Zhao, and Jinlong Gong*, Selective Electro-reduction of Carbon Dioxide over SnO2-nanodot Catalysts, ChemSusChem 2020, 13, 6353-6359 (invited).

89. Wenjin Zhu, Lei Zhang, Sihang Liu, Ang Li, Xintong Yuan, Congling Hu, Gong Zhang, Wanyu Deng, Ketao Zang, Jun Luo, Zhi-Jian Zhao, and Jinlong Gong*, The Electronic Effect between Neighboring Zn/Co Monomers Boosts CO2 Electroreduction, Angew. Chem. Int. Ed. 2020, 59, 12664-12668

88. Dazhong Zhong, Lei Zhang, Qiang Zhao, Dongfang Cheng, Wanyu Deng, Hao Dong, Xintong Yuan, Zhijian Zhao, Jinping Li, and Jinlong Gong*, Concentrating and Activating Carbon Dioxide over AuCu Aerogel Grain Boundaries, J. Chem. Phys. 2020. 152, 204703 (invited).

87. Lulu Li#, Zhi-Jian Zhao#, Congling Hu, Piaoping Yang, Xintong Yuan, Yanan Wang, Lei Zhang, Lyudmila Moskaleva, and Jinlong Gong*, Tuning Oxygen Vacancies of Oxides for Promoting Electrocatalytic Reduction of Carbon Dioxide, ACS Energy Lett. 2020, 5, 552-558.

86. Xianhua Zhang, Chunlei Pei, Xin Chang, Sai Chen, Rui Liu, Zhi-Jian Zhao, Rentao Mu, and Jinlong Gong*, FeO6 Octahedral Distortion Activates Lattice Oxygen in Perovskite Ferrite for Methane Partial Oxidation Coupled with CO2-Splitting, J. Am. Chem. Soc. 2020, 142, 11540-11549.

85. Shenjun Zha#, Zhi-Jian Zhao#, Sai Chen, Sihang Liu, Tao Liu, Felix Studt, and Jinlong Gong*, Predicting the Catalytic Activity of Surface Oxidation Reactions by Ionization Energies, CCS Chem. 2020, 2, 262-270.

84. Shijia Feng, Tuo Wang, Bin Liu, Congling Hu, Lulu Li, Zhi-Jian Zhao, and Jinlong Gong*, Enriched Surface Oxygen Vacancies of Photoanodes via Photoetching with Enhanced Interfacial Charge Transport, Angew. Chem. Int. Ed. 2020,  59, 2044-2048.

83. Sier Sang, Zhi-Jian Zhao, Hao Tian, Zhao Sun, Hongfang Li, Suttichai Assabumrungrat, Liang Zeng*, and Jinlong Gong*, Promotional Role of Mg Species on Sorption-enhanced Steam Reforming of Ethanol over Ni/CaO Catalysts, AIChE J. 2020, 66, e16877.

82. 朱旺喜*,赵志坚,杨晓伟,2019年度国家自然科学基金委员会化学科学部化学科学五处科学基金项目申请和评审工作综述,化工进展 2020, 39, 413-416.


81. Fanpeng Kong#, Sihang Liu#, Junjie Li, Lei Du, Mohammad Norouzi Banis, Lei Zhang, Guangyu Chen, Kieran Doyle-Davis, Jianneng Liang, Sizhe Wang, Feipeng Zhao, Ruying Li, Chunyu Du, Geping Yin*, Zhi-Jian Zhao*, Xueliang Sun*, Trimetallic Pt–Pd–Ni octahedral nanocages with subnanometer thick-wall towards high oxygen reduction reaction, Nano Energy 2019, 64, 103890.

80. Lei Zhang#, Hanshuo Liu#, Sihang Liu#, Mohammad Norouzi Banis, Zhongxin Song, Junjie Li, Lijun Yang, Matthew Markiewicz, Yang Zhao, Ruying Li, Matthew Zheng, Siyu Ye, Zhi-Jian Zhao*, Gianluigi A. Botton*, Xueliang Sun*, Pt/Pd Single-Atom Alloys as Highly Active Electrochemical Catalysts and the Origin of Enhanced Activity, ACS Catal. 2019, 9, 9350-9358.

79. Guishuo Wang, Ran Luo, Chengsheng Yang, Jimin Song, Chuanye Xiong, Hao Tian, Zhi-Jian Zhao, Rentao Mu*, and Jinlong Gong*, Active Sites in CO2 Hydrogenation over Confined VOx-Rh Catalysts, Sci. China Chem. 2019, 62, 12, 1710-1719.

78. Yanan Wang#, Sihang Liu#, Qiang Fu, Zhi-Jian Zhao, Rentao Mu,* and Jinlong Gong*, Modulating the Surface Defects of Titanium Oxides and Consequent Reactivity of Pt Catalysts, Chem. Sci. 2019, 10, 10531-10536.

77. Zhi-Jian Zhao, Shenjun Zha, Sihang Liu, Dongfang Cheng, Felix Studt, Graeme Henkelman, and Jinlong Gong*, Theory-guided Design of Catalytic Materials: From Scaling Relationship to Reactivity Descriptor, Nature Rev. Mater. 2019, 4, 792–804 (Cover Story)(invited).

76. Chengsheng Yang, Sihang Liu, Yanan Wang, Jimin Song, Guishuo Wang, Shuai Wang, Zhi-Jian Zhao, Rentao Mu, and Jinlong Gong*, The Interplay between Structure and Product Selectivity of CO2 Hydrogenation, Angew. Chem. Int. Ed. 2019, 58, 11242-11247 (Frontispiece Story).

75. Zhuang Guo#, Yongbing Xie#, Zhi-Jian Zhao, Jiadong Xiao, Yuxian Wang, Zhaomeng Xu, Yi Zhang, Lichang Yin*, Hongbin Cao*, and Jinlong Gong*, Single-atom Mn-N4 Sites Catalyzed Peroxone Reaction for Efficient Production of Hydroxyl Radicals under Acidic Solution, J. Am. Chem. Soc. 2019, 141, 12005-12010.

74. Kang Li, Xin Chang, Xinyu Li, Sai Chen, Xianhua Zhang, Suttichai Assabumrungrat, Zhi-Jian Zhao, Liang Zeng*, and Jinlong Gong*, Ordered Mesoporous Ni/La2O3 Catalysts with Interfacial Synergism towards CO2 Activation in Dry Reforming of Methane, Appl. Catal. B 2019, 259, 118092.

73. Hao Dong#, Lei Zhang#, Lulu Li, Wanyu Deng, Congling Hu, Zhi-Jian Zhao, and Jinlong Gong*, Abundant Ce3+ Ions in Au-CeOxNanosheets to Enhance CO2 Electroreduction Performance, 2019, Small 2019, 15, 1900289.

72. Sihang Liu#, Zhi-Jian Zhao#, Chengsheng Yang, Shenjun Zha, Konstantin M. Neyman, Felix Studt, and Jinlong Gong*, Adsorption Preference Determines Segregation Direction: A Shortcut to More Realistic Surface Models of Alloy Catalysts, ACS Catal. 2019, 9, 5011-5018.

71. Congling Hu, Lei Zhang, Lulu Li, Wenjin Zhu, Wanyu Deng, Hao Dong, Zhi-Jian Zhao, and Jinlong Gong*, Theory Assisted Design of N-doped Tin Oxides for Enhanced Electrochemical CO2 Activation and Reduction, Sci. China Chem. 2019, 62, 1030-1036.

70. Chuanye Xiong, Sai Chen, Piaoping Yang, Shenjun Zha, Zhi-Jian Zhao*, Jinlong Gong*, Structure–performance relationships for propane dehydrogenation over aluminum supported vanadium oxide,  ACS Catal. 2019, 9, 5816-5827. 

69. Wanyu Deng#, Lei Zhang#, Lulu Li, Sai Chen, Congling Hu, Zhi-Jian Zhao, Tuo Wang and Jinlong Gong*, Quantitatively Modulating Tin Surface Hydroxy Coverage to Boost Electrochemical CO2 Reduction Performance, J. Am. Chem. Soc. 2019, 141, 2911-2915.

68. Yihe Wang, Lei Zhang, Shengnan Yu, Piaoping Yang, Zhi-Jian Zhao, and Jinlong Gong*, Fabrication of Bilayer Pd-Pt Nanocages with Sub-Nanometer Thin Shells for Enhanced Hydrogen Evolution Reaction, Nano Res. 2019, 12, 2269-2274 (invited)

67. Xintong Yuan#, Lei Zhang#, Lulu Li, Hao Dong, Sai Chen, Wenjin Zhu, Congling Hu, Wanyu Deng , Zhi-Jian Zhao, and Jinlong Gong*, Ultrathin PdAu Shells with Controllable Alloying Degree on Pd Nanocubes towards Carbon Dioxide Electroreduction, J. Am. Chem. Soc. 2019, 141, 4791-4794.

66. Shuai Wang#, Zhi-Jian Zhao#, Jiubing Zhao, Hao Tian, Hao Li, Chengsheng Yang, Rentao Mu*, and Jinlong Gong*, Activation of Hydrogen on Sub-1 nm Pd Nanoparticles Encapsulated within Sodalite Zeolites for Semi-hydrogenation of Acetylene, Angew. Chem. Int. Ed. 2019, 58, 7668-7672(Cover Story).

Graphical abstract: Front cover

65. Chengsheng Yang#, Rentao Mu#, Guishuo Wang, Jimin Song, Hao Tian, Zhi-Jian Zhao, and Jinlong Gong*, Hydroxyl-mediated Ethanol Selectivity of CO2 Hydrogenation, Chem. Sci. 2019, 10, 3161-3167. (Cover Story).

Graphical abstract: Inside front cover

64. Kui Ma, Ye Tian, Zhi-Jian Zhao, Qingpeng Cheng, Tong Ding, Jing Zhang, Lirong Zheng, Zheng Jiang, Takayuki Abe, Noritatsu Tsubaki, Jinlong Gong*, and Xingang Li*, Catalytic Steam Reforming on Alternately Arranged Dual-sites of Cu Species, Chem. Sci. 2019, 10,  2578-2584. (Cover Story).
63. Sai Chen#, Liang Zeng#, Rentao Mu, Chuanye Xiong, Zhi-Jian Zhao, Luming Peng, Jun Luo, Liang-Shih Fan, and Jinlong Gong*, Modulating Lattice Oxygen in Multifunctional Vanadium Redox Catalysts for Intensified Dehydrogenation , J. Am. Chem. Soc. , 2019, 141, 18653-18657.

62. Zhi-Jian Zhao, Jiubing Zhao, Shenjun Zha, Liang Zeng*, and Jinlong Gong*, Competition of C-C Bond Formation and C-H Bond Formation for Acetylene Hydrogenation on Transition Metals: A Density Functional Theory Study, AIChE J. 2019, 65, 1059-1066.

61. Zhiqi Huang, Zhi-Jian Zhao, Lili Han, Qian Zhang, Chao Li, Xiumei Jiang, Peng Huang, Jun-Jie Yin, Jun Luo, Zhihong Nie*, and Jinlong Gong*, Controlled Cold Welding of Dissimilar Nanoparticles in Solution, Nature Commum. 2019, 10, 219.  

60. Congling Hu#, Lei Zhang#, Zhi-Jian Zhao, Zhiqi Huang, and Jinlong Gong*, Facet-evolution growth of Mn3O4@CoxMn3-xO4 electrocatalysts on Ni foam towards efficient oxygen evolution reaction, J. Catal. 2019, 369, 105-110.

59. Hao Dong#, Lei Zhang#, Piaoping Yang, Wenjin Zhu, Zhi-Jian Zhao,* and Jinlong Gong*, Facet Design Promotes Electroreduction of CO2 to CO on Palladium Nanocrystals, Chem. Eng. Sci.2019, 194, 29-35 (invited).


58. Lei Zhang#, Zhi-Jian Zhao#, Mohammad Norouzi Banis#, Lulu Li, Yang Zhao, Zhongxin Song, Zhiqiang Wang, Tsun-Kong Sham, Ruying Li, Matthew Zheng, Jinlong Gong, and Xueliang Sun*, Selective Atomic Layer Deposition of RuOx Catalysts on Shape-Controlled Pd Nanocrystals with Significantly Enhanced Hydrogen Evolution Activity, J. Mater. Chem. A2018, 6, 24397-24406.  .

57. Wenjin Zhu, Lei Zhang, Piaoping Yang, Congling Hu, Hao Dong, Zhi-Jian Zhao, Rentao Mu, and Jinlong Gong*, Formation of Enriched Vacancies for Enhanced CO2 Electrocatalytic Reduction over AuCu Alloys,  ACS Energy Lett. 2018, 3, 2144-2149.

56. Guodong Sun#, Zhi-Jian Zhao#, Rentao Mu, Shenjun Zha, Lulu Li, Sai Chen, Ketao Zang, Jun Luo, Zhenglong Li, Stephen Purdy, Jeremy Kropf, Jeffrey T. Miller, Liang Zeng, and Jinlong Gong*, Breaking the Scaling Relationship via Thermally Stable Pt/Cu Single Atom Alloys for Catalytic Dehydrogenation, Nature Commum. 2018, 9, 4454.

55. Yuchao, Chai, Sihang Liu, Zhi-Jian Zhao, Jinlong Gong, Weili Dai, Guangjun Wu, Naijia Guan, Landong Li*, Selectivity Modulation of Encapsulated Palladium Clusters by Zeolite Microenvironment for Biomass Catalytic Upgrading, ACS Catal. 2018, 8, 8578-8589.

54. Ang Li#, Tuo Wang#, Xiaoxia Chang, Zhi-Jian Zhao, Chengcheng Li, Zhiqi Huang, Piaoping Yang, Guangye Zhou, and Jinlong Gong*, Tunable Syngas Production from Photocatalytic CO2 Reduction with Mitigated Charge Recombination Driven by Spatially Separated Cocatalysts, Chem. Sci. 2018, 9, 5334 – 5340 (Cover Story & Hot Article).
v      Highlighted by Chemistry World:Carbon dioxide recycling on the ball,” June 14, 2018.

53. Hao Li, Shenjun Zha, Zhi-Jian Zhao, Hao Tian, Sai Chen, Zhongmiao Gong, Weiting Cai, Yanan Wang, Yi Cui, Liang Zeng, and Rentao Mu*, Jinlong Gong*, The Nature of Loading-dependent Reaction Barrier over Mixed RuO2/TiO2 Catalysts, ACS Catal. 2018, 8, 5526-5532.

52. Wenjin Zhu#, Lei Zhang#, Piaoping Yang, Congling Hu, Zhibin Luo, Xiaoxia Chang, Zhi-Jian Zhao, Jinlong Gong*, Low-Coordinated Edge Sites on Ultrathin Palladium Nanosheets Boosting CO2 Electroreduction Performance, Angew. Chem. Int. Ed. 2018, 57, 11544-11548. (Cover Story&Hot Article).

51. Piaoping Yang#, Zhi-Jian Zhao#, Xiaoxia Chang, Shenjun Zha, Gong Zhang, and Jinlong Gong*, The Functionality of Surface Hydroxyls on Selectivity and Activity of CO2 Reduction over Cu2O in Aqueous Solutions, Angew. Chem. Int. Ed. 2018, 57, 7724-7728.

50. Lei Zhang#, Zhi-Jian Zhao#, Tuo Wang, and Jinlong Gong*, Nano-Designed Semiconductors for Electro- and Photoelectro-Catalytic Conversion of Carbon Dioxide, Chem. Soc. Rev. 2018, 47, 5423-5443.

49. Weiting Cai#, Rentao Mu#, Shenjun Zha, Guodong Sun, Sai Chen, Zhi-Jian Zhao, Hao Li, Hao Tian, Yu Tang, Franklin(Feng) Tao, Liang Zeng, and Jinlong Gong*, Subsurface Catalysis-mediated Selectivity of Dehydrogenation Reaction, Sci. Adv. 2018, 4, eaar5418.

48. Xiaoxia Chang#, Tuo Wang#, Zhi-Jian Zhao, Piaoping Yang, Jeffrey Greeley, Rentao Mu, Gong Zhang, Zhongmiao Gong, Zhibin Luo, Jun Chen, Yi Cui, Rafael Luque, Shizhang Qiao, Geoffrey A. Ozin, and Jinlong Gong*, Tuning Cu/Cu2O Interfaces for Photoelectrochemical Reduction of CO2 to Methanol, Angew. Chem. Int. Ed. 2018, 57, 15415-15419. (Cover Story & Hot Article).

47. J. Schuman, A. J. Medford, J. S. Yoo, Zhi-Jian Zhao, P. Bothra, Ang Cao, F. Studt, F. Abild-Pedersen, J. K. Nørskov*, Selectivity of synthesis gas conversion to C2+ oxygenates on fcc(111) transition metal surfaces, ACS Catal. 2018, 8, 3447-3453.

46. Shenjun Zha, Guodong Sun, Tengfang Wu, Jiubing Zhao, Zhi-Jian Zhao*, and Jinlong Gong*, Identification of Pt-based Catalysts for Propane Dehydrogenation via a Probability Analysis, Chem. Sci. 2018, 9, 3925-3931 (Cover Story).

45. Xinyu Li#, Zhi-Jian Zhao#, Liang Zeng, Jiubing Zhao, Hao Tian, Sai Chen, and Jinlong Gong*, On the role of Ce in CO2 adsorption and activation over lanthanum species, Chem. Sci. 2018, 9, 3426-3437 (Cover Story).

44. Chengcheng Li, Tuo Wang, Zhi-Jian Zhao, Weimin Yang, Jianfeng Li, Ang Li, Zhilin Yang, Geoffrey A. Ozin, and Jinlong Gong*, Promoted Fixation of Molecular Nitrogen with Surface Oxygen Vacancies on Plasmon-Enhanced TiO2 Photoelectrodes, Angew. Chem. Int. Ed. 2018, 57, 5278-5282 (Cover Story).

43. Jiubing Zhao, Shenjun Zha, Rentao Mu, Zhi-Jian Zhao*, and Jinlong Gong*, Coverage Effect on the Activity of the Acetylene Semi-Hydrogenation over Pd-Sn Catalysts: A Density Functional Theory Study, J. Phys. Chem. C 2018, 122, 6005-6013.

42. Zhi-Jian Zhao#, Tengfang Wu#, Chuanye Xiong, Guodong Sun, Rentao Mu, Liang Zeng, and Jinlong Gong*, Hydroxyl-mediated Non-oxidative Propane Dehydrogenation over VOx/Al2O3 Catalysts with Promoted Stability, Angew. Chem. Int. Ed. 2018, 57, 6791-6795,
v      Highlighted by Chemical & Engineering News (ACS): “Watching vanadium catalysts dehydrogenate propane,” April 12, 2018.
v      Highlighted by Advanced Science News: “Enhancing Catalyst Stability for Polypropylene Production,” April 17, 2018.

41. Congling Hu#, Lei Zhang#, Zhi-Jian Zhao, Ang Li, and Jinlong Gong*, Synergism of Geometric Construction and Electronic Regulation: 3D Se-(NiCo)Sx/(OH)x Nanosheets for Highly Efficient Overall Water Splitting, Adv. Mater. 2018, 30, 1705538 (Cover Story) Wenjin Zhu#, Lei Zhang#, Piaoping Yang, Xiaoxia Chang, Hao Dong, Ang Li, Congling Hu, Zhiqi Huang, Zhi-Jian Zhao, and Jinlong Gong*, Morphological and Compositional Design of Pd-Cu Bimetallic Nanocatalysts with Controllable Product Selectivity towards CO2 Electroreduction, Small 2018, 14, 1703314  (Cover Story).
v      Highlighted by Materials Views China (Wiley): “一种高效复合光催化剂的构建,” February 6, 2018.

39. A. R. Kulkarni, Zhi-Jian Zhao, S. Siahrostami, J. K. Nørskov, F. Studt*, Cation-Exchanged Zeolites for the Selective Oxidation of Methane to Methanol. Catal. Sci. Technol. 2018, 8, 114-123.


38. Congling Hu#, Lei Zhang#, Zhi-Jian Zhao, Jun Luo, Jing Shi, Zhiqi Huang, and Jinlong Gong*, Edge Sites with Unsaturated Coordination on Core–Shell Mn3O4@MnxCo3-xO4 Nanostructures for Electrocatalytic Water Oxidation. Adv. Mater. 2017, 29, 1701820.

37. Tengfang Wu, Gang Liu, Liang Zeng, Guodong Sun, Sai Chen, Rentao Mu, Sika Agbotse Gbonfoun, Zhi-Jian Zhao*, and Jinlong Gong*, Structure and Catalytic Consequence of Mg-Modified VOx/Al2O3 Catalysts for Propane Dehydrogenation. AIChE J. 2017, 63, 4911-4919.

36. Yanran Cui, Zhenglong Li, Zhi-Jian Zhao, V. J. Cybulskis, K. D. Sabnis, C. W. Han, V. Ortalan, W. F. Schneider, J. P. Greeley, W. N. Delgass*, F. Ribeiro*, Participation of Interfacial Hydroxyl Groups in the Water-Gas Shift Reaction over Au/MgO Catalysts. Catal. Sci. Technol. 2017, 7, 5257-5266 (2017 Hot Article)

35. Zhi-Jian Zhao, Rentao Mu, Xiaohui Wang, and Jinlong Gong*,  Fast Prediction of CO Binding Energy via the Local Structure Effect on PtCu Alloy Surfaces. Langmuir 2017, 33, 8700–8706. (Invited

34. Lei Zhang, Zhi-Jian Zhao, and Jinlong Gong*, Nanostructured Materials for Heterogeneous Electrocatalytic CO2 Reduction and Their Related Reaction Mechanisms. Angew. Chem. Int. Ed. 2017, 56, 11326–11353.  (Cover Story

33. Yang Xiao, J. Greeley, A. Varma*, Zhi-Jian Zhao, Guomin Xiao, An Experimental and Theoretical Study of Glycerol Oxidation to 1,3-Dihydroxyacetone over Bimetallic Pt-Bi Catalysts. AIChE J. 2017, 63, 705–715. (top 20 most downloaded papers)

32. Rentao Mu, Zhi-Jian Zhao, Zdenek Dohnálek, and Jinlong Gong*, Structural Motifs of Water on Metal Oxide Surfaces. Chem. Soc. Rev. 2017, 46, 1785–1806. (Cover Story)

Graphical abstract: Front cover

31. Zhi-Jian Zhao, A. Genest, N. Rösch*, Identification of Surface Species by Vibrational Normal Mode Analysis. A DFT Study. Surf. Sci. 2017, 664, 233–240. (Editor’s Choice

30. Xiaoyi Li, Dang-guo Cheng*, Zhi-Jian Zhao, Fengqiu Chen, and Jinlong Gong*, Temperature-Induced Deactivation Mechanism of ZnFe2O4 for Oxidative Dehydrogenation of 1-Butene. React. Chem. Eng. 2017, 2, 215–225.

29. Xinyu Li, Di Li, Hao Tian, Liang Zeng, Zhi-Jian Zhao, and Jinlong Gong* Dry Reforming of Methane over Ni/La2O3 Nanorod Catalysts with Stabilized Ni Nanoparticles. App. Catal. B: Environ. 2017, 202, 683–694.

28. Zhi-Jian Zhao, Zhenglong Li, Yanran Cui, Houyu Zhu, W. F. Schneider, W. N. Delgass, F. Ribeiro, J. Greeley,* Importance of Metal-Oxide Interfaces in Heterogeneous Catalysis: A Combined DFT, Microkinetic, and Experimental Study of Water-Gas Shift on Au/MgO. J. Catal. 2017, 345, 157–169.

Book Chapter:

Zhi-Jian Zhao; Jinlong Gong, Chapter 14 – Uncertainties in Theoretical Description of Well-Defined Heterogeneous Catalysts. In Studies in Surface Science and Catalysis; Cargnello, M. and Fornasiero P., Ed.; Morphological, Compositional, and Shape Control of Materials for Catalysis; Elsevier, 2017; Vol. 177, pp 541–565.


27. Shengnan Yu#, Lei Zhang#, Zhi-Jian Zhao, and Jinlong Gong*, Structural Evolution of Concave Trimetallic Nanocubes with Tunable Ultra-Thin Shells for Oxygen Reduction Reaction. Nanoscale 2016, 8, 16640–16649.

26. Tuo Wang, Feng Jiang, Liang Zeng, Gang Liu, Zhi-Jian Zhao, and Jinlong Gong*, Effects of Ga Doping on Pt/CeO2-Al2O3 Catalysts for Propane Dehydrogenation. AIChE J. 2016, 62, 4365–4376.

25. C. Tsai, K. Lee, J. S. Yoo, X. Liu, H. Aljama, L. D. Chen, C. F. Dickens, T. S. Geisler, C. J. Guido, T. M. Joseph, C. S. Kirk, A. A. Latimer, B. Loong, R. J. McCarty, J. H. Montoya, L. Power, A. R. Singh, J. J. Willis, M. M. Winterkorn, M. Yuan, Zhi-Jian Zhao, J. Wilcox, J. K. Nørskov,* Direct Water Decomposition on Transition Metal Surfaces: Structural Dependence and Catalytic Screening. Catal. Lett. 2016, 146, 1–7.

24. Gang Liu#, Zhi-Jian Zhao#, Tengfang Wu, Liang Zeng, and Jinlong Gong*, Nature of the Active Sites of VOx/Al2O3 Catalysts for Propane Dehydrogenation. ACS Catal. 2016, 6, 5207–5214.

23. A. R. Kulkarni, Zhi-Jian Zhao; S. Siahrostami, J. K. Nørskov, F. Studt*, Monocopper Active Site for Partial Methane Oxidation in Cu-Exchanged 8MR Zeolites. ACS Catal. 2016, 6, 6531–6536.

22. Gang Liu, Liang Zeng, Zhi-Jian Zhao, Hao Tian, Tengfang Wu, and Jinlong Gong*, Platinum-Modified ZnO/Al2O3 for Propane Dehydrogenation: Minimized Platinum Usage and Improved Catalytic Stability. ACS Catal. 2016, 6, 2158–2162.

21. Zhi-Jian Zhao; A. Kulkarni,  L. Vilella, J. K. Nørskov, F. Studt*, Theoretical Insights into the Selective Oxidation of Methane to Methanol in Copper-Exchanged Mordenite. ACS Catal. 2016, 6, 3760–3766.


20. Zhi-Jian Zhao; J. P. Greeley*, Identification of Surface Intermediates during Ethylidyne Formation on Pt(111) by Calculation of Infrared Intensities and Deuterium Isotope Shifts. Surf. Sci. 2015, 640, 112–118. (Invited

19. Zhi-Jian Zhao, Cheng-chau Chiu, and Jinlong Gong*, Molecular Understandings on the Activation of Light Hydrocarbons over Heterogeneous Catalysts. Chem. Sci. 2015, 6, 4403–4425. (Cover Story&Hot Article)

Graphical abstract: Front cover

18. Zhenhua Zeng, M. K. Y. Chan, Zhi-Jian Zhao; J. Kubal, D. Fan, J. Greeley*, Towards First Principles-Based Prediction of Highly Accurate Electrochemical Pourbaix Diagrams. J. Phys. Chem. C 2015, 119, 18177–18187.

17. J. S. Yoo, Zhi-Jian Zhao, J. K.Nørskov, F. Studt*, Effect of Boron Modifications of Palladium Catalysts for the Production of Hydrogen from Formic Acid. ACS Catal. 2015, 5, 6579–6586.

16. Landong Li, Junqing Yan, Tuo Wang, Zhi-Jian Zhao, Jian Zhang, Jinlong Gong*, and Najia Guan, Sub-10 nm Rutile Titanium Dioxide Nanoparticles for Efficient Visible-Light-Driven Photocatalytic Hydrogen Production. Nat. Commun. 2015, 6, 5881.


15. H. Yildirim, A. Kinaci, Zhi-Jian Zhao; M. K. Y. Chan, J. P. Greeley*, First-Principles Analysis of Defect-Mediated Li Adsorption on Graphene. ACS Appl. Mater. Interfaces 2014, 6, 21141–21150.

14. Hui Shi, Ying-Chun Liu, Zhi-Jian Zhao; Meng Miao, Tao Wu, Qi Wang*, Reactivity of the Defective Rutile TiO2(110) Surfaces with Two Bridging-Oxygen Vacancies: Water Molecule as a Probe. J. Phys. Chem. C 2014, 118, 20257–20263.

13. H. Mistry, R. Reske, Zhenhua Zeng, Zhi-Jian Zhao; J. P. Greeley, P. Strasser*, B. R. Cuenya*, Exceptional Size-Dependent Activity Enhancement in the Electroreduction of CO2 over Au Nanoparticles. J. Am. Chem. Soc. 2014, 136, 16473–16476.

12. Donghua Luo, Zhi-Jian Zhao; Li Zhang; Qi Wang*; Jin Wang, On the Structure of Molecularly Imprinted Polymers by Modifying Charge on Functional Groups through Molecular Dynamics Simulations. Mol. Simulat. 2014, 40, 431–438.


11. Zhi-Jian Zhao, L. V. Moskaleva, N. Rösch*, Ring-Opening Reactions of Methylcyclopentane over Metal Catalysts, M = Pt, Rh, Ir, and Pd: A Mechanistic Study from First-Principles Calculations. ACS Catal. 2013, 3, 196–205.

10. Zhi-Jian Zhao, L. V. Moskaleva, N. Rösch*, Formation of N-Hexane from Methylcyclopentane via a Metallacyclobutane Intermediate at Step Sites of Pt Surfaces: Mechanism from First-Principles Calculations. J. Catal. 2013, 299, 146–149.


9. Chun-Ran Chang, Zhi-Jian Zhao, K. Köhler,  A. Genest, Jun Li, N. Rösch*, Theoretical Study on the Leaching of Palladium in a CO Atmosphere. Catal. Sci. Technol. 2012, 2, 2238–2248. (Hot Article

8. H. A. Aleksandrov, L. V. Moskaleva, Zhi-Jian Zhao, D. Basaran, Zhao-Xu Chen, Donghai Mei, N. Rösch*, Ethylene Conversion to Ethylidyne on Pd(111) and Pt(111): A First-Principles-Based Kinetic Monte Carlo Study. J. Catal. 2012, 285, 187–195.

7. Zhi-Jian Zhao, L. V. Moskaleva, N. Rösch*, Tuning the Selectivity for Ring-Opening Reactions of Methylcyclopentane over Pt Catalysts: A Mechanistic Study from First-Principles Calculations. J. Catal. 2012, 285, 124–133.


6. D. Basaran, H. A. Aleksandrov, Z.-X. Chen, Zhi-Jian Zhao, N. Rösch*, Decomposition of Ethylene on Transition Metal Surfaces M(111). A Comparative DFT Study of Model Reactions for M = Pd, Pt, Rh, Ni. J. Mol. Catal. A.: Chem. 2011, 344 (1–2), 37–46.


5. Zhi-Jian Zhao, L. V. Moskaleva, H. A. Aleksandrov, D. Basaran,  N. Rösch*, Ethylidyne Formation from Ethylene over Pt(111): A Mechanistic Study from First-Principle Calculations. J. Phys. Chem. C 2010, 114 (28), 12190–12201.


4. L. V. Moskaleva, H. A. Aleksandrov, D. Basaran, Zhi-Jian Zhao, N. Rösch*, Ethylidyne Formation from Ethylene over Pd(111): Alternative Routes from a Density Functional Study. J. Phys. Chem. C 2009, 113 (34), 15373–15379.


3. Zhi-Jian Zhao; Qi Wang*; Li Zhang; Tao Wu, Structured Water and Water−Polymer Interactions in Hydrogels of Molecularly Imprinted Polymers. J. Phys. Chem. B 2008, 112, 7515–7521.


2. Zhi-Jian Zhao; Qi Wang*; Li Zhang, Size Effect on Competition of Two Diffusion Mechanisms for Drug Molecules in Amorphous Polymers. J. Phys. Chem. B 2007, 111, 13167–13172.

1. Zhi-Jian Zhao; Qi Wang*; Li Zhang; Ying-Chun Liu, A Different Diffusion Mechanism for Drug Molecules in Amorphous Polymers. J. Phys. Chem. B 2007, 111, 4411–4416.