Beyond single-atom catalysts: Exploration of Cu dimer and trimer for CO2 reduction to methane

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Beyond single-atom catalysts: Exploration of Cu dimer and trimer for CO2 reduction to methane
Title:
Beyond single-atom catalysts: Exploration of Cu dimer and trimer for CO2 reduction to methane
Journal Title:
Applied Catalysis A: General
Keywords:
Publication Date:
06 June 2022
Citation:
Yang, J., Liu, X., Yuan, H., Sun, J., Li, L., Goh, K. E. J., Yu, Z. G., Xue, J., Wang, J., & Zhang, Y.-W. (2022). Beyond single-atom catalysts: Exploration of Cu dimer and trimer for CO2 reduction to methane. Applied Catalysis A: General, 642, 118708. https://doi.org/10.1016/j.apcata.2022.118708
Abstract:
We extend the single-atom catalysts (SACs) concept to metal-dimer and trimer catalysts anchored on graphene and explore their characteristic performance in catalyzing CO2RR into methane using first-principles calculations. In designing the catalyst, we first identify highly energetically stable Cu dimer and trimer atomic configurations in graphene host and then compute the Gibbs free energy changes in the reaction pathway from carbon dioxide to methane. Remarkably, compared to Cu SAC, the limiting potential is 0.60 V for the Cu-trimer and 1.22 V for Cu-dimer, which is lower than 1.82 V for SAC. The Cu dimer is suggested to be the optimal choice because it demonstrates reasonably high activity to CO2RR and high selectivity against HER than SAC. The methodology study suggested that the adsorption term plays the key role in the whole CO2RR process. The present work points out a new strategy for designing high-performance catalysts beyond single atoms for CO2RR.
License type:
Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)
Funding Info:
This research / project is supported by the National Research Foundation - Competitive Research Programme
Grant Reference no. : NRF-CRP24-2020-0002

This research / project is supported by the National Research Foundation - Competitive Research Programme
Grant Reference no. : CRP21-2018-0001
Description:
ISSN:
0926-860X
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