Comprehensive Mechanism for CO Electroreduction on Dual‐Atom‐Catalyst‐Anchored N‐Doped Graphene

催化作用 化学 石墨烯 质子化 乙烯 甲醇 选择性 电催化剂 组合化学 光化学 无机化学 纳米技术 物理化学 材料科学 有机化学 电化学 离子 电极
作者
Di Liu,Jia Zhao,Youchao Kong,Haoqiang Ai,Haoyun Bai,Chon Chio Leong,Kin Ho Lo,Shuangpeng Wang,Weng Fai Ip,Sen Lin,Hui Pan
出处
期刊:ChemPhysChem [Wiley]
卷期号:24 (11) 被引量:4
标识
DOI:10.1002/cphc.202200937
摘要

Carbon neutrality has drawn increasing attention for realizing the carbon cyclization and reducing the greenhouse effect. Although the C1 products, such as CO, can be achieved with a high Faraday efficiency, the targeted production of C2 fuels as well as the mechanism have not been systematically investigated. In this work, we carry out a first-principles study to screen dual-atom catalysts (DACs) for producing C2 fuels through the electrocatalytic carbon monoxide reduction reaction (e-CORR). We find that methanol, ethanol and ethylene can be produced on both DAC-Co and DAC-Cu, while acetate can be achieved on DAC-Cu only. Importantly, methanol and ethylene are preferred on DAC-Co, while acetate and ethylene on DAC-Cu. Furthermore, we show that the explicit solvent can enhance the adsorption and influence the protonation steps, which subsequently affects the protonation and dimerization behavior as well as the performance and selectivity of e-CORR on DACs. We further demonstrate that the C-C coupling is easy to be formed and stabilized if the Integrated Crystal Orbital Hamilton Population (ICOHP) is low because of the low energy barrier. Our findings provide not only guidance on the design of novel catalysts for e-CORR, but an insightful understanding on the reduction mechanism.
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