Citation: Chaozheng He, Yue Yu, Chenxu Zhao, Jinrong Huo. Turning the V site in V@2D-BC₃N₂ complex to high curvature state for efficient CO₂ electroreduction to hydrocarbons[J]. Chinese Chemical Letters, ;2023, 34(8): 107897. doi: 10.1016/j.cclet.2022.107897 shu

Turning the V site in V@2D-BC₃N₂ complex to high curvature state for efficient CO₂ electroreduction to hydrocarbons

Chaozheng He ^a ,
Yue Yu ^a ,
Chenxu Zhao ^{a, *,} ,
Jinrong Huo ^b

a.
Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
b.
School of Sciences, Xi'an Technological University, Xi'an 710021, China

zhaochenxu@xatu.edu.cn

Received Date: 19 September 2022
Revised Date: 5 October 2022
Accepted Date: 12 October 2022
Available Online: 14 October 2022

Figures(4)

Hydrocarbons are promising products for CO₂ electroreduction (CRR) while is impeded by the low selectivity. Turning the curvature of the active site is an effective strategy to change the adsorption properties and further regulate the product distribution and reactivity. Herein, we have designed a novel V single atom catalyst (SAC) based on rolled two-dimensional (2D) BC₃N₂ substrate with different curvatures. The results have demonstrated that increased curvature can enhance the adsorption strength of CRR intermediates, which follows different mechanisms for systems with low and high curvature. This character eventually leads to the deviation away from the scaling line between E_ad[CO]~E_ad[COOH] based on transition metals for V@2D-BC₃N₂ systems. 3-3 system is screened as the optimal candidate for hydrocarbons production due to the enhanced binding ability of adsorbates, which can increase the reactivity for hydrocarbons production and hinder the production of H₂ and HCOOH simultaneously.
- V doped 2D BC₃N₂,
- Curvature effect,
- CO2 electroreduction,
- Hydrocarbons production,
- d-band center theory,
- Geometric and electronic properties
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沈阳化工大学材料科学与工程学院沈阳 110142

Turning the V site in V@2D-BC3N2 complex to high curvature state for efficient CO2 electroreduction to hydrocarbons

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通讯作者: 陈斌, bchen63@163.com

Turning the V site in V@2D-BC₃N₂ complex to high curvature state for efficient CO₂ electroreduction to hydrocarbons