The bimetallic 2D conductive MOFs of M1Pc-M2-O, possessing dual metal sites to realize flexible molecular level structural modification, are brilliant catalysts for electrochemical CO2 reduction. However, the bimetallic centers bring...

Bimetallic two-dimensional (2D) conjugated phthalocyanine-based metal−organic frameworks (MOFs) show excellent electrocatalytic activity due to the advantages of a well-regulated electronic structure and excellent conductivity. However, the application of the bimetallic 2D MOFs in the oxygen evolution reaction (OER) is still in its infancy, and the intrinsic structure−activity relationships are ambiguous. Here, a theoretical study was carried out to investigate the potential of two cutting-edge carbon dioxide reduction electrocatalysts, CuPc-ZnO 4 and CoPc-CuO 4 , for OER and clarify their intrinsic features. It is concluded that compared with the reported OER catalyst NiPc-NiO 4 , CoPc-CuO 4 is more favorable while CuPc-ZnO 4 is not. The favorable CoPc site is attributed to a stronger O* interaction effect relative to OH* rather than the interaction with individual intermediates. Originally, it is revealed that besides the electronic structure of the d-band center, the structural flexibility of catalytic sites is also an important factor regulating the catalytic activity. The results enhance the understanding of OER activity on bimetallic 2D MOFs.

Cobalt chalcogenides CoX 2 (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 2 aroused the curiosity about the uniqueness of CoTe 2 and intrinsic laws of cobalt chalcogenide. Herein, comprehensive theoretical study delivers new insights into the intrinsic laws of CoX 2 : the relative vertical distance of two X atomic layers (rather than atom electro-negativity) mainly controls adsorption; CoX 2 mainly regulates the charging process (rather than discharging process) thus contributes to great cycling stability. On this basis, the advantages of CoTe 2 are three-fold: moderate polysulfide adsorption, facile ion transport capacity, and surprisingly great promotion of charging process. It is hope the results will facilitate the development of cobalt chalcogenides, especially tellurides as catalytic material in lithium sulfur batteries.