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 […]

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 […]

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 […]

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 […]

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, physical insights into the […]

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, […]