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https://hdl.handle.net/2440/125916
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Type: | Journal article |
Title: | Selectivity roadmap for electrochemical CO₂ reduction on copper-based alloy catalysts |
Author: | Zhi, X. Jiao, Y. Zheng, Y. Vasileff, A. Qiao, S.Z. |
Citation: | Nano Energy, 2020; 71:104601-1-104601-8 |
Publisher: | Elsevier |
Issue Date: | 2020 |
ISSN: | 2211-2855 2211-3282 |
Statement of Responsibility: | Xing Zhi, Yan Jiao, Yao Zheng, Anthony Vasileff, Shi-Zhang Qiao |
Abstract: | Due to the complex reaction network of the electrochemical CO₂ reduction reaction (CRR), developing highly selective electrocatalysts for desired products remains a major challenge. In this study, a series of Cu-based single atom alloys (M@Cu) with multiple active sites are modelled to investigate their CRR selectivity trends by evaluating various adsorption configurations and energetics. The hydrogen (H) and oxygen (O) affinity of the secondary metals in the M@Cu model catalysts are found to be effective descriptors in determining CRR selectivity. The observed product grouping offers valid theoretical elucidation for available reports of CRR selectivity trends for Cu-based alloy catalysts. It also provides further mechanistic insight into the CRR product selectivity for an extensive range of Cu-based bimetallic materials. The selectivity trend based on the intrinsic catalyst properties provides a rational design strategy for highly selective CRR electrocatalysts. |
Keywords: | Alloys; density functional theory; electrochemical CO₂ reduction; product selectivity; electrocatalysis |
Rights: | © 2020 Elsevier Ltd. All rights reserved. |
DOI: | 10.1016/j.nanoen.2020.104601 |
Grant ID: | http://purl.org/au-research/grants/arc/DP160104866 http://purl.org/au-research/grants/arc/DP170104464 http://purl.org/au-research/grants/arc/DP190103472 http://purl.org/au-research/grants/arc/DE160101163 http://purl.org/au-research/grants/arc/FL170100154 |
Published version: | http://dx.doi.org/10.1016/j.nanoen.2020.104601 |
Appears in Collections: | Aurora harvest 4 Chemical Engineering publications |
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