DFT study of small gas molecules (C2H2, CH4, CO and H2) adsorbed on Au, Ag-doped ZnO monolayer

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-03-21 DOI:10.1016/j.cplett.2025.142043

Qing An , Juan Li , Jian Peng , Lan Hu

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Abstract

In this paper, the interactions of small gas molecules (C₂H₂, CH₄, CO and H₂) with pure ZnO, Ag-ZnO and Au-ZnO monolayer were investigated using DFT calculations to explore their potential applications as gas sensing. Among them, the adsorption effect on C₂H₂ and CH₄ was better with an increase of 1 eV in adsorption energy, and the adsorption effect of other gases was improved (CO: −0.63 eV to −1.03 eV, H₂: −0.68 to −1.44 eV). The increase in adsorption energy was explained by parameters such as charge transfer, density of states and work function. Meanwhile, intrinsic ZnO is unsuitable for gas detection and adsorption, while the Au-ZnO monolayer suits C₂H₂, CH₄, CO and H₂ detection. The electrical conductivity of the adsorption models is changed to varying degrees after gas adsorption. The research results act as a theoretical foundation for constructing gas sensors with a ZnO-based material.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.