Favorable adsorption and sensing properties of the HfS2 monolayer upon H2S and SOF2 gases by Pt-doping: A first-principles study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2024.115031

Fu Li , Hailong Wu , Hao Cui

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Abstract

In this study, we employed first-principles theory to investigate the properties of Pt-doping in a pristine HfS₂ monolayer, and to explore the adsorption behavior of the Pt-doped HfS₂ (Pt-HfS₂) monolayer when interacting with H₂S and SOF₂ molecules, aiming to harness its sensing capabilities. Our findings indicate that the Pt dopant can be stably anchored within the HfS₂ monolayer, with a cohesive energy of −5.73 eV/atom. Besides, Pt-HfS₂ monolayer engages in chemisorption with H₂S, characterized by an adsorption energy of −0.95 eV, and physisorption with SOF₂, with a comparatively weaker adsorption energy of −0.43 eV. Also, the charge transfer in the SOF₂ system is more favorable than in the H₂S system, leading to a more pronounced modulation in the bandgap of the Pt-HfS₂ monolayer. Consequently, the Pt-HfS₂ monolayer is evidenced by a better sensing response of −56.7 % to SOF₂ compared with that of −29.6 % to H₂S. Moreover, the analysis of recovery property reveals the reusability of Pt-HfS₂ monolayer as a resistive sensor. These findings uncover the potential of the purposed Pt-HfS₂ monolayer for sensing application targeting H₂S and SOF₂, which is crucial to evaluate the operation status of SF₆-insulation devices. Our work lays the groundwork for exploration of innovative HfS₂-based sensing materials for gas sensing in electrical engineering and potentially in various environmental and industrial settings.

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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.