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 […]

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 […]

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 […]

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 […]

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 its […]

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!

Our new review “Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors” was published as cover story on Nature Reviews Materials. The active sites of heterogeneous catalysts can be difficult to identify and […]