Adsorption and Gas Sensing Properties of h-BN/WS2 Heterojunction for Toxic Gases: A DFT Study

IF 2.3 3区化学 Q3 CHEMISTRY, PHYSICAL

International Journal of Quantum Chemistry Pub Date : 2024-08-08 DOI:10.1002/qua.27461

Haixia Chen, Kewei Gao, Jijun Ding, Lincheng Miao

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Abstract

Tungsten disulfide (WS₂) and hexagonal boron nitride (h-BN) monolayer, and h-BN/WS₂ heterojunction with low lattice mismatch is constructed using density functional theory (DFT). The band structures, density of states (DOS), charge density differences (CDD), work function (WF), adsorption energy and adsorption distance of h-BN/WS₂ heterojunction for six gases molecules (CO, CO₂, NO, NO₂, SO₂, and H₂S) are systematically discussed. Gas adsorption on one-side and both-sides of the heterojunction is considered. The results indicate that the band gap of the heterojunction is lower than that of h-BN and WS₂, indicating that the construction of heterojunction is beneficial for conductivity. For six gases, the adsorption energy of one-sided adsorption is significantly greater than that of both-sided adsorption, except for CO₂ and NO. The adsorption of NO and NO₂ introduces the magnetism into the system. Interestingly, the h-BN/WS₂ heterojunction demonstrates excellent selectivity for NO gas under one-sided and both-sided adsorption. The corresponding adsorption mechanism is explored.

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h-BN/WS2 异质结对有毒气体的吸附和气体传感特性：DFT 研究

利用密度泛函理论（DFT）构建了二硫化钨（WS2）和六方氮化硼（h-BN）单层以及低晶格失配的 h-BN/WS2 异质结。系统讨论了六种气体分子（CO、CO2、NO、NO2、SO2 和 H2S）在 h-BN/WS2 异质结中的能带结构、状态密度（DOS）、电荷密度差（CDD）、功函数（WF）、吸附能和吸附距离。研究考虑了气体在异质结单面和双面的吸附情况。结果表明，异质结的带隙低于 h-BN 和 WS2，这表明异质结的构建有利于导电性。对于六种气体，除 CO2 和 NO 外，单面吸附的吸附能明显大于双面吸附的吸附能。NO 和 NO2 的吸附为系统引入了磁性。有趣的是，h-BN/WS2 异质结在单面吸附和双面吸附条件下对 NO 气体都表现出了极佳的选择性。对相应的吸附机理进行了探讨。

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来源期刊

International Journal of Quantum Chemistry 化学-数学跨学科应用

CiteScore

4.70

自引率

4.50%

发文量

185

审稿时长

2 months

期刊介绍： Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.