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 doping can […]
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Nature Nano: Designing single-site alloy catalysts using a degree-of-isolation descriptor
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 microenvironments, makes the active site […]
Continue readingAngew Chem: High-Throughput Screening of Electrocatalysts for Nitrogen Reduction Reactions Accelerated by Interpretable Intrinsic Descriptor
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 limit the understanding of the structure-activity relationship to a […]
Continue readingResearch: Dynamic Structure–Performance Relations of Electrochemical CO2 Reduction over SnOx Surfaces
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 are still […]
Continue readingProf. Zhao is appointed as Excutive Editor for Chem. Eng. Sci.
Prof. Zhao is appointed as Excutive Editor for Chem. Eng. Sci!
Continue readingAngew 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 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 […]
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