Unravelling intrinsic descriptors based on a two-stage activity regulation of bimetallic 2D c-MOFs for CORR.

The bimetallic 2D conductive MOFs of MPc-M-O, possessing dual metal sites to realize flexible molecular-level structural modification, are brilliant catalysts for electrochemical CO reduction. However, the bimetallic centers bring about the complex regulatory mechanism of catalytic activity and obscure principles for catalyst design. Herein, systematical theoretical investigation unravels intrinsic descriptors to design favorable MPc-M-O catalysts based on the discovered coarse-fine two-stage activity regulation mechanism.

Intrinsic Regularity of Catalytic Cobalt Chalcogenides in Lithium-Sulfur Battery: Theoretical Study Delivers New Insights.

Cobalt chalcogenides CoX (X=S, Se, Te) render great performance of lithium-sulfur batteries based on catalytic capacity to alleviate shuttle effect. Given that S/Se/Te belong to the same main group, the outstanding cycling stability delivered by CoTe aroused the curiosity about the uniqueness of CoTe and intrinsic laws of cobalt chalcogenide. Herein, comprehensive theoretical study delivers new insights into the intrinsic laws of CoX : the relative vertical distance of two X atomic layers (rather than atom electronegativity) mainly controls adsorption; CoX mainly regulates the charging process (rather than discharging process) thus contributes to great cycling stability.