Prof. Zhao is appointed as Excutive Editor for Chem. Eng. Sci!
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Angew Chem: Data-Driven Interpretable Descriptors for the Structure–Activity Relationship of Surface Lattice Oxygen on Doped Vanadium Oxides
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, physical insights into the […]
Continue readingAngew Chem: Nature of the Active Sites of Copper Zinc Catalysts for Carbon Dioxide Electroreduction
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 coupling, […]
Continue readingJoint project with South African: The development of efficient Cu-based catalysts for CO2 (photo-)electro reduction
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
Continue readingNew funding approved: Rational design of heterogenous catalyst by novel computational methodology
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
Continue readingAngew Chem: Moderate Surface Segregation Promotes Selective Ethanol Production in CO2 Hydrogenation Reaction over CoCu Catalysts
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 optimization could be beneficial in similar alloy […]
Continue readingNature Commun: Efficient CO2 electroreduction on facet-selective copper films with high conversion rate
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) facets control without using capping […]
Continue readingOur recent study was highlighted by C&EN (ACS)
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 believes our […]
Continue readingNature Commun: The nature of active sites for carbon dioxide electroreduction over oxide-derived copper catalysts
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 active sites on OD-Cu catalysts in […]
Continue readingAngew Chem: Coupling of Cu(100) and (110) Facets Promotes Carbon Dioxide Conversion to Hydrocarbons and Alcohols
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 performance. In this paper, the facet effect […]
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