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 Epub Date: 2024-12-05 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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pt掺杂对HfS2单层对H2S和SOF2气体的良好吸附和传感性能的第一性原理研究

在本研究中，我们利用第一性原理理论研究了原始HfS2单层中掺杂pt的性质，并探索了掺杂pt的HfS2 （Pt-HfS2）单层在与H2S和SOF2分子相互作用时的吸附行为，旨在利用其传感能力。结果表明，Pt掺杂剂可以稳定地锚定在HfS2单层中，其内聚能为- 5.73 eV/原子。此外，Pt-HfS2单层与H2S发生化学吸附，吸附能为- 0.95 eV；与SOF2发生物理吸附，吸附能较弱，为- 0.43 eV。此外，SOF2体系中的电荷转移比H2S体系更有利，导致Pt-HfS2单层带隙的调制更明显。因此，Pt-HfS2单层膜对SOF2的传感响应为−56.7%，而对H2S的传感响应为−29.6%。此外，对Pt-HfS2单层膜的恢复性能分析揭示了其作为电阻式传感器的可重用性。这些发现揭示了Pt-HfS2单分子层在针对H2S和SOF2的传感应用中的潜力，这对于评估sf6绝缘器件的运行状态至关重要。我们的工作为探索创新的基于hfs2的传感材料奠定了基础，这些材料可用于电气工程中的气体传感，并可能用于各种环境和工业环境。

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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.