Citation: Houyong Yang, Chaozheng He, Ling Fu, Jinrong Huo, Chenxu Zhao, Xiuyuan Li, Yan Song. Capture and separation of CO₂ on BC₃ nanosheets: A DFT study[J]. Chinese Chemical Letters, ;2021, 32(10): 3202-3206. doi: 10.1016/j.cclet.2021.03.038 shu

Capture and separation of CO₂ on BC₃ nanosheets: A DFT study

Houyong Yang ^{a, b} ,
Chaozheng He ^{a, b, *,} ,
Ling Fu ^{c, **,} ,
Jinrong Huo ^d ,
Chenxu Zhao ^{a, b} ,
Xiuyuan Li ^{a, b} ,
Yan Song ^{a, b}

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

^**

hecz2019@xatu.edu.cn

ful263@nenu.edu.cn

Received Date: 2 December 2020
Revised Date: 18 December 2020
Accepted Date: 25 January 2021
Available Online: 30 March 2021

Figures(4)

In order to reduce the greenhouse effect caused by the rapid increase of CO₂ concentration in the atmosphere, it is necessary to develop more efficient, controllable, and highly sensitive adsorbing materials. In this study, the adsorption behavior of CO₂ on BC₃ nanosheets under an external electric field was explored based on density functional theory (DFT). It was found that CO₂ experienced a transition from physisorption to chemisorption in the electric field range of 0.0060-0.0065 a.u.. In addition, the adsorption/desorption of CO₂ is reversible and can be precisely controlled by switching on/off at the electric field of 0.0065 a.u.. The selective adsorption of CO₂/H₂/CH₄ by BC₃ can also be used to realize gas separation and purification under different electric fields. This study highlighted the potential application of BC₃ nanosheets as a high-performance, controllable material for CO₂ capture, regeneration, and separation in an electric field.
- Hexagonal,
- BC₃,
- Electric field,
- Density functional theory,
- CO₂ capture and separation
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Capture and separation of CO₂ on BC₃ nanosheets: A DFT study