60. 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, 2018, submitted.

59. 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 , 2018, submitted.

58. 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, in press (Hot Article).
v      Highlighted by Chemistry World:Carbon dioxide recycling on the ball,” June 14, 2018.

57. 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.

56. 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, 2018, submitted.

55. 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, submitted.

54. 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, in press.

53. Congling Hu, Lei Zhang, Zhi-Jian Zhao, Zhiqi Huang, and Jinlong Gong*, Facet-Evolution Growth of Mn3O4@CoxMn3-xO4 Nanocatalysts for Efficient Oxygen Evolution Reaction via Morphological and Electronic Modulation, 2018, submitted.

52. 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, in press.

51. 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, in press.

50. 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.2018, in press,  (Invited).

49. Kui Ma, Ye Tian, Zhi-Jian Zhao, Piaoping Yang, Xingang Li*, Qingpeng Cheng, Tong Ding, Lirong Zheng, Jing Zhang, Tiandou Hu, Zheng Jiang, Takayuki Abe, Noritatsu Tsubaki, and Jinlong Gong*, Catalytic Steam Reforming on Alternately Arranged Dual-sites of Cu Species, 2018, submitted.

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 ” 2018, submitted.

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,  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, in press,
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 ZhaoL. 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.