AI Article Synopsis
- * The study uses density functional theory to analyze a Cu cluster on Janus MoSX (with X being Se or Te) substrates, which have unique polar surfaces due to broken symmetry.
- * Results show that the direction and strength of substrate polarization significantly impact CORR performance, with the Cu cluster on S-terminated MoSTe exhibiting the best activity by converting CO2 to methane.
Article Abstract
Small Cu clusters are excellent candidates for the electrocatalytic reduction of carbon dioxide (CORR), 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 CORR for a Cu 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 cluster. Our findings reveal that the CORR performance on the Cu cluster is strongly influenced by the polarization direction and strength of the MoSX (X = Se, Te) substrates. Notably, the Cu cluster supported on the S-terminated MoSTe surface (Cu(S)@MoSTe) demonstrates the highest CORR 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 CORR efficiency.
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| http://dx.doi.org/10.1021/acsami.4c07445 | DOI Listing |
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