期刊
APPLIED SURFACE SCIENCE
卷 593, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2022.153377
关键词
Dual-atom catalysts; Electrocatalytic CO2 reduction; Density functional theory
类别
资金
- Shandong Natural Science Fund [ZR2020KB010]
- Postgraduates Innovation Project [YCX2021103]
This study employs density functional theory (DFT) to design ten different transition metal dual atom catalysts (DACs) and analyze their catalytic properties in electrocatalytic CO2 reduction reaction (CO2RR). Fe/Co-N@Gra and Co2-N@Gra demonstrate superior catalytic performance and product selectivity for methane.
Atom-dispersed catalysts such as single atom catalysts (SACs) and dual atom catalysts (DACs) can improve the atomic utilization and catalytic activity obviously in electrocatalytic CO2 reduction reaction (CO2RR). However, the current trial and error synthesis method of the catalysts is still the main experimental strategy, which consumes a lot of time and energy. Hence, we employed density functional theory (DFT) to design ten different transition metal DACs to compare and analyze the impact of electronic structures on their catalytic properties. Due to two metal atoms in DACs for adsorbing intermediates at the bridge site, it provides an unusual pathway for CO2RR to multi-electron reduction products, which helps formic acid to be further reduced as an intermediate rather than desorbed as a product. Among them, Fe/Co-N@Gra and Co2-N@Gra display better catalytic performance and product selectivity for methane with a low limiting potential (-0.37 V). This work investigates the CO2RR catalytic performance of inexpensive metal in atomic-level insights, which would be helpful for synthesizing catalysts efficiently with fewer experimental attempts.
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