Adsorption of metal atoms on two-dimensional BC3 and AlC3 nanosheets: Computational studies

Jiawen Wang; Yingke Yang; Haili Liu; Huilong Dong; Lifeng Ding; Youyong Li

doi:10.1016/j.cplett.2022.139403

Adsorption of metal atoms on two-dimensional BC₃ and AlC₃ nanosheets: Computational studies

Jiawen Wang, Yingke Yang, Haili Liu, Huilong Dong^*, Lifeng Ding, Youyong Li

^*Corresponding author for this work

Department of Chemistry and Materials Science

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

The adsorption of metal atoms on two-dimensional (2D) nanomaterials shows promising applications in many aspects. In this work, the adsorption performance of 30 metal atoms on 2D graphene-like BC₃ and AlC₃ nanosheets have been systematically studied by density functional theory calculations. We determined the optimal adsorption strength and adsorption sites of metal atoms and analyzed the electronic properties and magnetic of “M@BC₃” and “M@AlC₃”. The results indicate that the existence of B and Al atoms can effectively improve the adsorption capability of metal atoms, meanwhile, the adsorption of metal atoms significantly changes the electronic and magnetic properties of 2D BC₃ and AlC₃ nanosheets.

Original language	English
Article number	139403
Journal	Chemical Physics Letters
Volume	792
DOIs	https://doi.org/10.1016/j.cplett.2022.139403
Publication status	Published - Apr 2022

Keywords

2D AlC nanosheet
2D BC nanosheet
DFT calculation
Magnetism
Metal adsorption

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10.1016/j.cplett.2022.139403

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title = "Adsorption of metal atoms on two-dimensional BC3 and AlC3 nanosheets: Computational studies",

abstract = "The adsorption of metal atoms on two-dimensional (2D) nanomaterials shows promising applications in many aspects. In this work, the adsorption performance of 30 metal atoms on 2D graphene-like BC3 and AlC3 nanosheets have been systematically studied by density functional theory calculations. We determined the optimal adsorption strength and adsorption sites of metal atoms and analyzed the electronic properties and magnetic of “M@BC3” and “M@AlC3”. The results indicate that the existence of B and Al atoms can effectively improve the adsorption capability of metal atoms, meanwhile, the adsorption of metal atoms significantly changes the electronic and magnetic properties of 2D BC3 and AlC3 nanosheets.",

keywords = "2D AlC nanosheet, 2D BC nanosheet, DFT calculation, Magnetism, Metal adsorption",

author = "Jiawen Wang and Yingke Yang and Haili Liu and Huilong Dong and Lifeng Ding and Youyong Li",

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year = "2022",

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doi = "10.1016/j.cplett.2022.139403",

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T1 - Adsorption of metal atoms on two-dimensional BC3 and AlC3 nanosheets

T2 - Computational studies

AU - Wang, Jiawen

AU - Yang, Yingke

AU - Liu, Haili

AU - Dong, Huilong

AU - Ding, Lifeng

AU - Li, Youyong

PY - 2022/4

Y1 - 2022/4

N2 - The adsorption of metal atoms on two-dimensional (2D) nanomaterials shows promising applications in many aspects. In this work, the adsorption performance of 30 metal atoms on 2D graphene-like BC3 and AlC3 nanosheets have been systematically studied by density functional theory calculations. We determined the optimal adsorption strength and adsorption sites of metal atoms and analyzed the electronic properties and magnetic of “M@BC3” and “M@AlC3”. The results indicate that the existence of B and Al atoms can effectively improve the adsorption capability of metal atoms, meanwhile, the adsorption of metal atoms significantly changes the electronic and magnetic properties of 2D BC3 and AlC3 nanosheets.

AB - The adsorption of metal atoms on two-dimensional (2D) nanomaterials shows promising applications in many aspects. In this work, the adsorption performance of 30 metal atoms on 2D graphene-like BC3 and AlC3 nanosheets have been systematically studied by density functional theory calculations. We determined the optimal adsorption strength and adsorption sites of metal atoms and analyzed the electronic properties and magnetic of “M@BC3” and “M@AlC3”. The results indicate that the existence of B and Al atoms can effectively improve the adsorption capability of metal atoms, meanwhile, the adsorption of metal atoms significantly changes the electronic and magnetic properties of 2D BC3 and AlC3 nanosheets.

KW - 2D AlC nanosheet

KW - 2D BC nanosheet

KW - DFT calculation

KW - Magnetism

KW - Metal adsorption

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DO - 10.1016/j.cplett.2022.139403

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SN - 0009-2614

VL - 792

JO - Chemical Physics Letters

JF - Chemical Physics Letters

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ER -

Adsorption of metal atoms on two-dimensional BC₃ and AlC₃ nanosheets: Computational studies

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