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- W4387591266 startingPage "113617" @default.
- W4387591266 abstract "Developing of low cost and highly efficient electrocatalysts for carbon dioxide reduction (CRR) is becoming a research hotspot in both theoretical and experimental studies. In this work, we systematically investigated by first-principles calculations the electrocatalytic properties of transition-metal-anchored Phthalocyanine (Pc) monolayers with and without different heteroatom modifications, named TM-Pc and TM-X-Pc (TM = Sc∼ Zn, X = B, C, N, O, and S), respectively. The results show Cr-Pc, Mn-Pc, Sc-O-Pc, Cr-O-Pc, Mn-O-Pc, Fe-O-Pc, and Co-O-Pc exhibited excellent catalytic performance and high selectivity for CRR. The origin of catalytic activity analysis indicated the binding energy of intermediates Eb(*OH) and Eb(*CHO) serve as the descriptors for the catalytic performance of TM-X-Pc. Further comparative analyses showed that choosing appropriate coordination atoms is beneficial for adjusting the catalytic activity. The work suggests that the heteroatoms modified TM-X-Pc monolayer has high potential application as high-performance CRR catalyst and provides valuable theoretical guidance for designing efficient CRR catalysts." @default.
- W4387591266 created "2023-10-13" @default.
- W4387591266 creator A5009783384 @default.
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- W4387591266 creator A5052190650 @default.
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- W4387591266 creator A5075444205 @default.
- W4387591266 date "2023-11-01" @default.
- W4387591266 modified "2023-10-14" @default.
- W4387591266 title "Coordination environment engineering of transition metal doped phthalocyanine single-atom catalysts for carbon dioxide reduction reaction: A DFT study" @default.
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