A first-principles study into Pt-embedded NiS2 monolayer as an outstanding gas sensor upon CO and HCHO dry-type reactors

被引：4

作者：

Li, Suya ^{[1
,2
]}

He, Jin ^{[1
,2
]}

Man, Yuyan ^{[3
]}

Li, Lin ^{[1
,2
]}

Li, Songyuan ^{[1
,2
]}

Li, Nan ^{[1
,2
]}

Zhao, Qi ^{[1
,2
]}

机构：

[1] State Grid Tianjin Elect Power Res Inst, Tianjin 300384, Peoples R China

[2] Tianjin Key Lab Internet Things Elect, Tianjin 300384, Peoples R China

[3] State Grid Tianjin Elect Power Co, Tianjin 300232, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1226卷

关键词：

First -principles calculations; Pt-NiS; 2; monolayer; Dry -type reactors; Gas sensor; ELECTROCATALYTIC NITROGEN REDUCTION; ADSORPTION PROPERTIES; OPTICAL-PROPERTIES; INN MONOLAYER; MOS2; AU; PD; SINGLE; SE; AG;

D O I：

10.1016/j.comptc.2023.114203

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This work purposes Pt-embedded NiS2 (Pt-NiS2) monolayer as a promising gas sensor upon CO and HCHO in dry -type reactors on basis of first-principles theory. The Pt-NiS2 monolayer is modelled through the replacement of a S atom by a Pt atom, and the formation energy is-0.57 eV, implying the exothermicity for Pt-emending on the NiS2 surface. The CO and HCHO systems are respectively clarified as chemisorption and physisorption, given their adsorption energy of-1.98 and-0.77 eV. The analyses of band structure in line with density of state show the deformation of electronic properties in Pt-NiS2 monolayer in gas adsorptions, and the sensing responses in CO and HCHO systems are obtained as-99.6% and-99.2%, respectively. Moreover, the work function analysis exhibits the stronger sensitivity in the HCHO system. Our theoretical simulations put forward the strong po-tentials of Pt-NiS2 monolayer to be a gas sensing material for CO or HCHO detection, thus realizing the evalu-ation of the operation conditions of the dry-type reactors, and we hope further experimental investigations can further verity our hypothesis in the near future.

引用

页数：7

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