Citation: Chaozheng He, Houyong Yang, Ling Fu. A promising controllable CO₂ capture and separation materials for CO₂/CH₄/H₂ under electric field[J]. Chinese Chemical Letters, ;2023, 34(5): 107581. doi: 10.1016/j.cclet.2022.06.004 shu

A promising controllable CO₂ capture and separation materials for CO₂/CH₄/H₂ under electric field

Chaozheng He ^{a, *,} ,
Houyong Yang ^a ,
Ling Fu ^{b, *,}

a.
Shaanxi Key Laboratory of Optoelectronic Functional Materials and Devices, Institute of Environment and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710021, China
b.
College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui 741001, China

hecz2019@xatu.edu.cn

ful263@nenu.edu.cn

Received Date: 11 April 2022
Revised Date: 6 May 2022
Accepted Date: 1 June 2022
Available Online: 4 June 2022

Figures(4)

As the greenhouse effect concerns increases, the development of new materials for the efficient capture and separation of CO₂ gas from gas mixtures has become a matter of urgency. In this study, we performed density functional theory (DFT) calculations to investigate the adsorption and separation behavior of CO₂/CH₄/H₂ on the surface of two-dimensional (2D) Al₂C materials under positive/negative applied electric fields. In the absence of an electric field CO₂ is weakly physisorbed on the Al₂C surface, but with the application of an applied electric field, the adsorption state of CO₂ gradually changes from physical to chemisorption (adsorption energy changes from −0.29 eV to −3.61 eV), while the negative electric field has little effect on the adsorption of CO₂. We conclude that the C=O bond in adsorbed CO₂ can be activated under an external electric field (maximum activation of 15% under an external electric field of 0–0.005 a.u.). Only in the presence of an applied electric field of 0.0033 a.u. and temperatures above 525 K/675 K can the adsorption/separation reaction of CO₂ single adsorption and CO₂/CH₄/H₂ mixture be spontaneous. The adsorption/desorption of CO₂ on Al₂C nanosheet in an electric field of 0.003–0.0033 a.u. is all exothermic, which can be easily controlled by switching on/off the electric field without any energy barriers. The capacity of Al₂C to capture CO₂ per unit electric field decreases with increasing CO₂ concentration, but still has efficient gas separation properties for CO₂/CH₄/H₂. Our theoretical results could provide guidance for designing high-capacity and high-selectivity CO₂ capture materials.
- CO₂ capture,
- Electric-field controlled,
- CO₂/CH₄/H₂ mixture sequestration,
- Density functional theory,
- Two-dimensional materials
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

A promising controllable CO2 capture and separation materials for CO2/CH4/H2 under electric field

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通讯作者: 陈斌, bchen63@163.com

A promising controllable CO₂ capture and separation materials for CO₂/CH₄/H₂ under electric field