Single Copper Atoms Supported on ZnS as an Efficient Catalyst for Electrochemical Reduction of CO to CH3OH,ChemNanoMat

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Single Copper Atoms Supported on ZnS as an Efficient Catalyst for Electrochemical Reduction of CO to CH3OH
ChemNanoMat ( IF 2.6 ) Pub Date : 2020-09-15 , DOI: 10.1002/cnma.202000452
Gurpreet Kour ₁ , Xin Mao ₁ , Aijun Du ₁

Affiliation

The electrochemical reduction of carbon dioxide (CO₂) or carbon monoxide (CO) into fuels and value‐added products such as methane, methanol or ethanol are promising strategies to mitigate the carbon levels in the environment. Single‐atom catalysts (SAC) have attained much attention in the recent years due to their high activity, selectivity and maximum atom utilization. In this work, single copper atoms anchored on ZnS (Zinc Blende) and ZnO (Wurtzite) were investigated for CO reduction by using density functional theory calculations for the first time. Cu atom supported on ZnS exhibited high activity as well as selectivity towards the reduction of CO to methanol (CH₃OH) with a limiting potential of only −0.19 V, while Cu/ZnO exhibited a very large negative value of the limiting potential for the reduction of CO to CH₃OH. This work may prove helpful for the design of efficient single‐atom catalysts for the electrocatalytic reactions.

中文翻译：

ZnS上负载的单铜原子作为将CO电化学还原为CH3OH的高效催化剂

将二氧化碳（CO ₂）或一氧化碳（CO）电化学还原为燃料和甲烷，甲醇或乙醇等增值产品是缓解环境中碳含量的有前途的策略。近年来，单原子催化剂（SAC）由于其高活性，高选择性和最大的原子利用率而备受关注。在这项工作中，首次使用密度泛函理论计算研究了锚定在ZnS（锌共混物）和ZnO（纤锌矿）上的单个铜原子的CO还原。负载在ZnS上的Cu原子表现出高活性以及对CO还原为甲醇（CH ₃OH）的极限电势仅为-0.19 V，而Cu / ZnO的极限电势负值非常大，用于将CO还原为CH ₃ OH。这项工作可能有助于设计用于电催化反应的高效单原子催化剂。

更新日期：2020-09-15

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