Energy and Catalysis Adventure Team (Ecat)
Research · Funding · Talks
Hydrogen spillover involves the migration of hydrogen atoms from metal to another component, yet it remains challenging to achieve on non-reducible supports. This paper describes the observation of hydrogen spillover on non-reduci…
Electrocatalytic reduction of CO2 to fuels and chemicals represents a promising pathway for CO2 utilization and energy conversion. However, metal-based catalysts often suffer from diminished selectivity in the direct reduction of …
Literature research, which is vital for scientific work, faces the challenge of surging information volumes that are exceeding researchers’ processing capabilities. This paper describes an automated review-generation method based …
The inherent chemical tunability of perovskite materials has spurred extensive research into composition engineering within the perovskite community. However, identifying the optimal composition across a broad range of variations …
Redox catalysts play a critical role in chemical looping oxidative dehydrogenation of propane (CL-ODH). However, challenges persist in modulating lattice oxygen in metal oxides and maintaining surface oxygen coverage to prolong th…
Although non-noble metal catalysts are appealing for propane dehydrogenation, achieving high propylene selectivity remains a persistent challenge, which necessitates the regulation of catalytic microenvironment. In this study, we …
Low-cost, efficient catalyst high-throughput screening is crucial for future renewable energy technology. Interpretable machine learning is a powerful method for accelerating catalyst design by extracting physical meaning but face…
Prof. Ang Cao from Zhejiang University visited us today and gave a lecture with the title “Rational Design of Ammonia Synthesis Catalyst"…
Prof. Felix Studt visited us today and gave a lecture with the title “DFT & Kinetic Modeling of the Methanol to olifins process"…
Prof. Jinlan Wang from School of Physics, Southeast University, China, visited us today and gave a lecture with the title “Machine Learning based Material Design and Synthesis with Small Datasets”.…
Redox chemistry plays an important role in the precise production of targeted valuable chemicals. However, achieving accurate control of the redox process still lacks the guidance of mechanistic insight. This paper describes how d…
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Prof. Xiaona Li from Institute of Chemistry, Chinese Academy of Science, China, visited us today and gave a lecture with the title “Reaction mechanism of CO, CO2 coversion catalyzed by metal clusters”.…
Geometrically isolated metal atoms in alloy catalysts can target efficient and selective catalysis. However, the geometric and electronic disturbance between the active atom and its neighbouring atoms, that is, diverse microenviro…
Numerous activity descriptors have been developed to rationally design single-atom catalysts (SACs), such as energy-based or electronic descriptors. However, their computationally costly and experimentally unobtainable properties …
Cobalt oxide (CoOx) catalysts are widely applied in CO2 hydrogenation but suffer from structural evolution during the reaction. Our recent study describes the complicated structure–performance relationship under reaction condition…
Heterogeneous catalysts, especially metal oxides, play a curial role in improving energy conversion efficiency and production of valuable chemicals. However, the surface structure at the atomic level and the nature of active sites…
Prof. Zhao is appointed as Excutive Editor for Chem. Eng. Sci!…
Data-driven interpretable descriptors were constructed to predict the redox activity of surface lattice oxygen on doped vanadium oxides by combining density functional theory (DFT) and machine learning (ML). Based on descriptors, …
The synergistic effect between Cu and Zn enabling optimal adsorption of CO is reported. Through high throughput screening for optimal CO adsorption, two types of active sites were identified that effectively facilitated the C−C co…
Our new proposal focusing on CO2 reduction collaborated with Prof. Lyudmila Moskaleva at University of the Free State was approved! 2022-2023: "The development of efficient catalysts for CO2 (photo-)electro reduction", PI…
New funding was approved from Ministry of Science and Technology of the People's Republic of China: 2022-2026: “Rational design of heterogenous catalyst by novel computational methodology”, co-PI…
A method is described for theory-based catalyst optimization of CoCu alloys in CO2 hydrogenation. Moderate Co surface segregation, boosted ethanol production, and suppressed methane generation suggest that theory-guided catalyst o…
Tuning the facet exposure of Cu could promote the multi-carbon (C2+) products formation in electrocatalytic CO2 reduction. Here we report the design and realization of a dynamic deposition-etch-bombardment method for Cu(100) facet…
Our recent publication on Nature Communications was highlighted by C&EN: Study distinguishes structure and function of catalytically active sites on copper that reduce CO₂ Prof. Dr. Kazunari Domen of the University of Tokyo believ…
The active sites for CO2 electroreduction (CO2R) to multi-carbon (C2+) products over oxide-derived copper (OD-Cu) catalysts are under long-term intense debate. This paper describes the atomic structure motifs for product-specific …
Copper can efficiently electro‐catalyze carbon dioxide reduction to C2+ products (C2H4, C2H5OH, n‐propanol). However, the correlation between the activity and active sites remains ambiguous, impeding further improvements in their …
Prof. Zhi-Pan Liu from Fudan University, China, visited us today and gave an IREC2 lecture with the title “A new computational method based on machine learning and its application in chemical reactions”. How to design highly effic…
Prof. Zhao is a recipient of “The Best Ten Graduate Advisors of Tianjin University"!…
Tin oxide (SnOx) has emerged as a promising metal oxide catalyst for the CO2 reduction reaction (CO2RR) into value-added chemicals such as formic acid/formate. However, the improvement of SnOx catalytic performance is hindered by …
The annual meeting of NSFC-DFG project 21761132023 was held today at Tianjin University, Beiyangyuan Campus. Welcome Felix and Shenjun back to TJU and our new friend Dima for his first trip to China!…
Prof. Fornasiero from University of Trieste, Italy, visited us today and gave an IREC2 lecture with the title "Smart Catalysts and Today’s Energy and Environmental Challenges." The study of catalytic processes starting from well- …
Our new review "Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors" was published as cover story on Nature Reviews Materials. View original figure ↗ The active sites of heterogeneous…
Prof. Zhao was invited to deliver a presentation at 2nd NSFC-RSC symposium on Sustainable Chemistry and Processes held at York, UK.…
Supported vanadium oxides serve as a substitutional catalyst for both propane nonoxidative dehydrogenation (PDH) and oxidative dehydrogenation (ODH), resulting from their substantial activity, propene selectivity, and regeneration…
A correct description of active sites is a precondition toward reaction mechanism study and catalyst screening. In many cases, high-symmetry and ideally ordered crystalline surfaces are used to represent the reactive sites. Howeve…
The search for efficient nontoxic catalysts able to perform industrial hydrogenations is a topic of interest, transversal to many catalytic processes. This communication describes a mechanistic phenomenon of activation and spillov…
Prof. Zhao visited Technical University of Munich and Karlsruhe Institute of Technology on Nov. 13-16 and gave two seminars with the title "Development of PDH Catalysts". Thanks to the hosts Dr. Hui Shi(TUM) and Prof. Felix Studt(…
Dr. Jinxun Liu, from the University of Michigan, Ann Arbor, visited our lab today. He gave an IRCE2 Lecture: The Theoretical Study of the Activity of Nano-catalyst. Here are some pictures: View original figure ↗ View original figu…
Due to the existence of scaling properties of adsorption energies on transition metal surfaces, the enhancement of the catalytic activity is frequently accompanied by side reactions leading to a reduction in selectivity for the ta…
Prof. Rösch from TUM Germany and ASTAR Singapore visited us today and gave an IREC2 lecture with the title "Reduced Centers of the MoVOx Catalyst for Hydrocarbon Oxidation. To Localize or not to Localize, That is the Question." We…
Prof. Zhao gave an invited talk presentation at the 17th National Youth Conference on Catalysis. The title of the talk is “Development of Propane Dehydrogenation Single Atom Alloy Catalysts”.…
Prof. Zhao gave an invited talk presentation at the 2nd International Symposium on Single-Atom Catalysis. The title of the talk is “Crucial Role of Surface Hydroxyl on the Selectivity and Activity of CO2RR over Cu2O”.…
Our article An experimental and theoretical study of glycerol oxidation to 1,3-dihydroxyacetone over bimetallic Pt-Bi catalysts, published in AIChE Journal, was one of the journal’s top 20 most downloaded recent papers!* As of ye…
Prof. Zhao gave an invited talk presentation at the 5th Young Scholar’s Symposium on Coal Chemistry Industry. The title of the talk is “Computational Screening of Propane Dehydrogentation Catalyst and its Experimental Synthesis”.…
CO2 reduction in aqueous solutions is an attractive strategy for carbon capture and utilization. Cuprous oxide (Cu2O) is a promising catalyst for CO2 reduction as it can not only convert CO2 into valuable hydrocarbons but also sup…
One of our recent paper, "Hydroxyl-mediated Non-oxidative Propane Dehydrogenation over VOx/Al2O3 Catalysts with Promoted Stability", is highlighted by Chemical & Engineering News (ACS) and Advanced Science News! Link to Chemical &…
Prof. Zhao gave an invited talk presentation at the 8th National Physical Inorganic Chemistry Meeting. The title of the talk is “A combined theoretical and experimental study on the catalytic CO2 reduction by Cu2O”.…
The intrinsic errors due to functionals are always a concern on the reliability of the predicted catalytic performance by density functional theory. We show a probability-based computational screening study, which has successfully…
Supported vanadium oxides are one of the most promising alternative catalysts for propane dehydrogenation (PDH) and massive efforts have been made to improve its catalytic performance. However, unlike Pt‐based catalysts, the natur…
Our recent publication "Participation of Interfacial Hydroxyl Groups in the Water-Gas Shift Reaction over Au/MgO Catalysts. Catal. Sci. Technol. 2017, 7, 5257-5266 http://doi.org/10.1039/C7CY01020F" is selected as 2017 HOT article…
Our new proposal focusing on CO2 reduction collaborated with Prof. Felix Studt at Karlsruher Institut für Technologie was approved! 2018-2020: "Understanding the CO2 reduction mechanism over CoCu-based catalyst by combined theoret…
It is a great honor to be linked with one of the best journals in Chemical Engineering community!…
Prof. Zhao gave an invited talk presentation at the 8th Asian-Pacific Chemical Reaction Engineering Symposium. The title of the talk is “Screening of Propane Dehydrogentation Catalyst by Density Functional Theory Calculations”.…
An article was nominated to be one of the publications recently chosen by the Editors of Surface Science to be highlighted in Editors' Choice. Identification of surface species by vibrational normal mode analysis. A DFT study Surf…
Prof. Neyman from Universitat de Barcelona visited us today and gave a lecture with the title "Modelling Catalytic Nanomaterials-as Simple as Possible, but not Simpler". Welcome to Tianjin!…
Prof. Zhao gave an invited talk presentation at the 7th International Conference on Nanoscience & Technology. The title of the talk is “Mechanistic Understanding of CO2 Photo/Electron Catalytic Reduction Selectivity”.…
New funding was approved from National Nature Science Foundation of China, collaborated with Chulalongkorn University, Thailand: 2017-2020: "Sorption enhanced chemical looping reforming of bio-ethanol for hydrogen production", co-…
Prof. Zhao gave an invited talk presentation at the Global Chinese Chemical Engineering Symposium. The title of the talk is “Propane Dehydrogenation Catalyzed by non-Precious Metal Oxides”.…
Prof. Zhao gave a keynote presentation at the 10th International Symposium on Catalysis in Multiphase Reactors (CAMURE-10) and the 9th International Symposium on Multifunctional Reactors (ISMR-9). The title of the talk is "Underst…
Prof. Studt from Karlsruhe Institute of Technology visited us today and gave a lecture with the title "Thermal and Electrochemical Reduction of CO2". Welcome to Tianjin!…
The CO poison is one of the major problems for Pt based catalytic processes. We showed that the CO binding strength over PtCu alloy (111) surfaces strongly depend on the Pt local structure, where surface Pt neighbors weakens CO bi…
New funding was approved from National Nature Science Foundation of China: 2017-2020: “Screening and design low cost acetylene semi-hydrogenation catalyst”, PI…
The project "Key Scientific Problems for High Efficient CO2 Conversion", led by our group leader Prof. Jinlong Gong was approved!…
New funding was approved from National Nature Science Foundation of China: 2016-2018: "Computational study of coke formation mechanism during propane dehydrogenation to propylene over Pt based catalyst", PI…
Light alkenes are widely used feedstocks for many chemical processes such as the production of polymers, oxygenates and other important chemical intermediates. Currently, light alkenes are mainly produced in petrochemical industry…
It is great to join School of Chemical Engineering and Technology, Tianjin University!…