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Ab Initio Studies of Electrocatalytic CO 2 Reduction for Small Cu Cluster Supported on Polar Substrates.

Huiru YangWenli ZouChunmei ZhangAijun Du
Published in: ACS applied materials & interfaces (2024)
Small Cu clusters are excellent candidates for the electrocatalytic reduction of carbon dioxide (CO 2 RR), and their catalytic performance is expected to be significantly influenced by the interaction between the substrate and cluster. In this study, we systematically investigate the CO 2 RR for a Cu 3 cluster anchored on Janus MoSX (X = Se, Te) substrates using density functional theory calculations. These substrates feature a broken vertical mirror symmetry, which generates spontaneous out-of-plane polarization and offers two distinct polar surfaces to support the Cu 3 cluster. Our findings reveal that the CO 2 RR performance on the Cu 3 cluster is strongly influenced by the polarization direction and strength of the MoSX (X = Se, Te) substrates. Notably, the Cu 3 cluster supported on the S-terminated MoSTe surface (Cu 3 (S)@MoSTe) demonstrates the highest CO 2 RR activity, producing methane. These results underscore the pivotal role of substrate polarization in modulating the binding strength of reactants and reaction intermediates, thereby enhancing the CO 2 RR efficiency.
Keyphrases
  • metal organic framework
  • density functional theory
  • aqueous solution
  • carbon dioxide
  • escherichia coli
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  • transcription factor
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  • monte carlo