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 […]

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 conditions. An iterative approach was employed to […]

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, […]

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 […]

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 […]