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 : 2025-03-01 Epub 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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贵金属掺杂SnS2/SnSe2异质结构对NO2吸附的第一性原理研究

采用基于密度泛函理论（DFT-D2方法）的第一性原理计算方法，研究了NO2气体分子对掺杂SnS2/SnSe2异质结构的原始和贵金属（Pd、Ag、Pt和Au）原子的吸附行为。原始SnS2/SnSe2异质结构具有小的吸附能和低的电荷转移，而纳米掺杂的异质结构对NO2气体分子具有化学吸附作用。NM的引入还可以增强NO2与底物之间的相互作用。NO2吸附后的功函数（WF）变化显著，表明ag掺杂和au掺杂SnS2/SnSe2异质结构对NO2更敏感。此外，施加电场和应变也可以改善NO2在ag掺杂SnS2/SnSe2异质结构中的吸附行为。因此，这些结果不仅为纳米掺杂SnS2/SnSe2异质结构作为NO2检测有前景的气敏材料提供了基础认识，也为设计基于SnS2/SnSe2异质结构的高性能气体传感器提供了理论指导。

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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.