First-principles study of NO2 adsorption on noble metals doped SnS2/SnSe2 heterostructure

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-01-23 DOI:10.1016/j.comptc.2025.115099

Guo-Xiang Chen , Zi-Mo Xie , Wen-Long Qu , Dou-Dou Wang , Qi Zhang , Jian-Min Zhang

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Abstract

The adsorption behaviors of NO₂ gas molecule on pristine and noble metal (NM) atoms (Pd, Ag, Pt and Au) doped SnS₂/SnSe₂ heterostructure have been studied using the first-principles calculations based on density-functional theory (DFT-D2 method). Pristine SnS₂/SnSe₂ heterostructure exhibits small adsorption energy and low charge transfer, while the NM-doped heterostructures showed chemisorption towards NO₂ gas molecules. The introduction of NM can also enhance the interaction between the NO₂ and substrates. The significant changes in work function (WF) after NO₂ adsorption indicate that Ag-doped and Au-doped SnS₂/SnSe₂ heterostructure are more sensitive to NO₂. In addition, applying electric field and strain can also improve the adsorption behavior of NO₂ in the Ag-doped SnS₂/SnSe₂ heterostructure. Therefore, these results not only provide a fundamental understanding of NM-doped SnS₂/SnSe₂ heterostructure as promising gas sensing materials for NO₂ detection, but also provide theoretical guidance for designing high performance gas sensors based on SnS₂/SnSe₂ heterostructure.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.