Citation: Jie ZHAO, Sen LIU, Qikang YIN, Xiaoqing LU, Zhaojie WANG. Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne[J]. Chinese Journal of Inorganic Chemistry, ;2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385 shu

Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne

Jie ZHAO ¹ ,
Sen LIU ² ,
Qikang YIN ² ,
Xiaoqing LU ² ,
Zhaojie WANG ^2,,

1.
Pipe Network Group (Xinjiang) United Pipeline Co., Ltd., Urumqi 830000, China
2.
School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao, Shandong 266580, China

Corresponding author: Zhaojie WANG, wangzhaojie@upc.edu.cn
Received Date: 16 October 2023
Revised Date: 12 January 2024

Figures(8)

In this study, a combination of grand canonical Monte Carlo and density functional theory was employed to investigate the CO₂ adsorption and separation behavior of naphyne (NY) and naphdiyne (NDY) with different alkali metal (AM, including Li, Na, and K) dopants. By analyzing the binding energy, cohesive energy, and electronic properties, it is found that AM-modified NY and NDY exhibit good structural stability. Under conditions of 298 K and 100 kPa, Li-NDY (the NDY modified by Li), exhibits a CO₂ adsorption capacity of 11.37 mmol·g^-1, with a selectivity for CO₂ over N₂ of 430.85. Furthermore, the gas adsorption density distribution elucidates the reasons behind the high adsorption capacity of AM-NY and AM-NDY and the inherent difference in their performance. Finally, the modified mechanisms introduced by the AM dopants were discussed in detail from the perspectives of adsorption heat, Coulomb and van der Waals interactions, and other factors.
- two-dimensional carbon material,
- CO₂ capture and separation,
- density functional theory,
- grand canonical Monte Carlo
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Theoretical calculation of selective adsorption and separation of CO2 by alkali metal modified naphthalene/naphthalenediyne

南开大学师唯/华北电力大学（保定）刘景维：二维配位聚合物中有序的亲锂冠醚位点用于无枝晶锂沉积

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通讯作者: 陈斌, bchen63@163.com

Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne