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- W4362705172 abstract "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-ZnO4 and CoPc-CuO4, for OER and clarify their intrinsic features. It is concluded that compared with the reported OER catalyst NiPc-NiO4, CoPc-CuO4 is more favorable while CuPc-ZnO4 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." @default.
- W4362705172 created "2023-04-09" @default.
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- W4362705172 date "2023-04-07" @default.
- W4362705172 modified "2023-09-26" @default.
- W4362705172 title "Enhancing the Understanding of the Oxygen Evolution Reaction on Bimetallic Two-Dimensional MOFs through Theoretical Investigation" @default.
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- W4362705172 doi "https://doi.org/10.1021/acs.jpcc.3c01276" @default.
- W4362705172 hasPublicationYear "2023" @default.
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