Enhancing both selectivity and activity of CO2 conversion by breaking scaling relations with bimetallic active sites anchored in covalent organic frameworks

Electrocatalytic CO2 reduction reaction on dual-metal- and nitrogen-doped graphene: coordination environment effect of active sites

“…To gain further insights into the difference in catalytic performance, the partial density of states (PDOS) diagrams before and after *CO adsorption on Fe/Zn and Mn/Zn–N 6 –Gra-Model 3, and before and after *COOH adsorption on Co/Zn and Fe/Mn–N 6 –Gra-Model 3 are further investigated. According to previous reports, 54,55 the closer the d-band center is to the Fermi level, the higher the electron occupation of the bonding state is, and the stronger the adsorption strength of the adsorbed molecules on the catalyst surface is. As shown in Fig.…”

Multi-atom cluster catalysts for efficient electrocatalysis

“…73,141–143 This strategy is quite useful for reactions that involve complex reaction paths. 70,109,144 An example was reported by Wang et al in the context of CO 2 RR, wherein they established models containing twenty-one kinds of heteronuclear transition metal dimers embedded in a C 2 N substrate. 48 Through the calculations, they found that both the metal atoms could bind with the adsorbed species through oxygen and carbon sites.…”

Molecular Dynamics and Machine Learning in Catalysts

“…Discovering the simple standard features that influence the properties in a small group of materials as descriptors is a valuable approach in properties prediction, such as catalytic activity and materials finding [141][142][143][144][145][146][147][148][149]. Several descriptors can be used, e.g., interatomic distance, nearest neighbor coordination number (CN), surface strain, the number of facets, and p-band center [150].…”