Adsorption of nitrogen based gas molecules on noble metal functionalized carbon nitride nanosheets: A theoretical investigation

doi:10.1016/j.comptc.2020.112950

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	Adsorption of nitrogen based gas molecules on noble metal functionalized carbon nitride nanosheets: A theoretical investigation
	Z. Q. Yan; C. Tao; Y. Bai and S. P. Liu
	2021
发表期刊	Computational and Theoretical Chemistry
ISSN	2210-271X
卷号	1194 期号:8
摘要	In this work, we have performed density functional theory calculations to examine the adsorption behaviors of some gas molecules (NO, N2O and NO2) on the carbon nitride (C3N) nanosheets adsorbed with transition metals (Au, Ag, Pd and Pt). Based on our calculated results, among the considered noble metals, the highest adsorption energy belongs to the adsorption of Pt atom on the C3N nanosheet, indicating the strong interaction between C3N and Pt adatom. The band structure diagrams show that Pt and Pd-adsorbed C3N nanosheets represent semi-conductor property, while Au and Ag-adsorbed systems exhibit metallic character. The possible adsorption positions of NO, N2O and NO2 gas molecules on Pt-C3N nanosheets were also described. Besides, the considered gas molecules are chemisorbed on the Pt site of Pt-C3N nanosheets. The results obtained in this work suggest the Pt-functionalized C3N nanosheet as a favorable material for gas sensing in the environment.
DOI	10.1016/j.comptc.2020.112950
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收录类别	SCI
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文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/65033
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	Z. Q. Yan,C. Tao,Y. Bai and S. P. Liu. Adsorption of nitrogen based gas molecules on noble metal functionalized carbon nitride nanosheets: A theoretical investigation[J]. Computational and Theoretical Chemistry,2021,1194(8).
APA	Z. Q. Yan,C. Tao,&Y. Bai and S. P. Liu.(2021).Adsorption of nitrogen based gas molecules on noble metal functionalized carbon nitride nanosheets: A theoretical investigation.Computational and Theoretical Chemistry,1194(8).
MLA	Z. Q. Yan,et al."Adsorption of nitrogen based gas molecules on noble metal functionalized carbon nitride nanosheets: A theoretical investigation".Computational and Theoretical Chemistry 1194.8(2021).

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