Citation: Chaozheng He, Haotian Wang, Ling Fu, Jinrong Huo, Zhiheng Zheng, Chenxu Zhao, Meng An. Principles for designing CO₂ adsorption catalyst: Serving thermal conductivity as the determinant for reactivity[J]. Chinese Chemical Letters, ;2022, 33(2): 990-994. doi: 10.1016/j.cclet.2021.09.049 shu

Principles for designing CO₂ adsorption catalyst: Serving thermal conductivity as the determinant for reactivity

Chaozheng He ^a ,
Haotian Wang ^b ,
Ling Fu ^{d, *,} ,
Jinrong Huo ^c ,
Zhiheng Zheng ^e ,
Chenxu Zhao ^{a, *,} ,
Meng An ^{b, f, **,}

a.
Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
b.
College of Mechanical and Electrical Engineering, Shaanxi University of Science and Technology, Xi'an 710021, China
c.
School of Sciences, Xi'an Technological University, Xi'an 710021, China
d.
College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China
e.
School of Energy and Materials, Shanghai Polytechnic University, Shanghai 201209, China
f.
Shanghai Engineering Research Center of Advanced Thermal Functional Materials, Shanghai Polytechnic University, Shanghai 201209, China

^**

ful263@nenu.edu.cn

zhaochenxu@xatu.edu.cn

anmeng@sust.edu.cn

Received Date: 19 August 2021
Revised Date: 8 September 2021
Accepted Date: 13 September 2021
Available Online: 20 September 2021

Figures(4)

CO₂ is a representative prototype model in energy and environmental fields. Many factors for CO₂ capture and activation have been investigated extensively but the research on the influence of thermal conductivity is still absence. We herein have calculated many properties, including dipole moment, electric structure, and adsorption energies, on Pt doped graphene and 2D BC₃N₂ substrates and served the thermal conductivity as the bridge. Our results have demonstrated that the lower (higher) thermal conductivity for 2D BC₃N₂ (graphene) corresponds to larger (lower) dipole moment, which is beneficial for CO₂ activation (capture) process. Our research have not only revealed the dominant role of heat conductivity for CO₂ capture and activation, but also paved the way for further catalyst design of various areas.
- 2D materials,
- Absorption,
- Thermal conductivity,
- Polarization bonding,
- Molecular dynamics simulations,
- Density functional theory
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Principles for designing CO2 adsorption catalyst: Serving thermal conductivity as the determinant for reactivity

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通讯作者: 陈斌, bchen63@163.com

Principles for designing CO₂ adsorption catalyst: Serving thermal conductivity as the determinant for reactivity