Adsorption and gas sensing properties of CH4, C2H2, and C2H4 dissolved gases in transformer oil on Pdn(n = 1–4)-doped WTe2 monolayers: A DFT study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-09-28 DOI:10.1016/j.comptc.2024.114895

Tianyan Jiang , Feifan Wu , Hao Wu , Haonan Xie , Biao Deng , Maoqiang Bi

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Abstract

This paper investigates the potential of palladium (Pd) and its clusters-doped tungsten ditelluride (WTe₂) monolayer materials for the detection of dissolved gases (such as CH₄, C₂H₂, and C₂H₄) in transformer oil. Density functional theory (DFT) was used to study the effect of Pd_n (n = 1–4) doping on the gas sensing and adsorption properties of WTe₂ monolayer materials. The results show that Pd_n doping can significantly improve the adsorption capacity and gas sensing performance of WTe₂ to these gas molecules, especially showing excellent performance in detecting acetylene and ethylene. Studies have shown that Pd_n doping improves the electrical conductivity of WTe₂, making it more suitable for the development of gas sensors. Through the calculation of state density, molecular orbital and charge density difference, the adsorption mechanism of Pd_n-doped WTe₂ monolayer to different gas molecules was revealed. This study provides a theoretical basis and guidance for the development of efficient sensor materials for fault gas detection in transformer oil. In conclusion, the proposed Pd-doped WTe₂ monolayer demonstrates promising potential for detecting dissolved gases in transformer oil. Future work will focus on experimental validation and further optimization of the material’s sensitivity and selectivity towards other gas species.

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变压器油中溶解气体 CH4、C2H2 和 C2H4 在 Pdn（n = 1-4）掺杂 WTe2 单层上的吸附和气体传感特性：DFT 研究

本文研究了掺杂钯（Pd）及其团簇的二碲化钨（WTe2）单层材料在检测变压器油中溶解气体（如 CH4、C2H2 和 C2H4）方面的潜力。研究人员利用密度泛函理论（DFT）研究了掺杂 Pdn（n = 1-4）对 WTe2 单层材料的气体传感和吸附特性的影响。结果表明，掺杂 Pdn 能显著提高 WTe2 对这些气体分子的吸附能力和气体传感性能，特别是在检测乙炔和乙烯方面表现优异。研究表明，掺杂 Pdn 能提高 WTe2 的导电性，使其更适合开发气体传感器。通过计算态密度、分子轨道和电荷密度差，揭示了掺杂 Pdn 的 WTe2 单层对不同气体分子的吸附机理。该研究为开发用于变压器油故障气体检测的高效传感器材料提供了理论依据和指导。总之，所提出的掺钯 WTe2 单层在检测变压器油中的溶解气体方面具有良好的潜力。今后的工作重点将放在实验验证和进一步优化该材料对其他气体种类的灵敏度和选择性上。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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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.

Adsorption and gas sensing properties of CH4, C2H2, and C2H4 dissolved gases in transformer oil on Pdn(n = 1–4)-doped WTe2 monolayers: A DFT study

Abstract

Adsorption and gas sensing properties of CH4, C2H2, and C2H4 dissolved gases in transformer oil on Pdn(n = 1–4)-doped WTe2 monolayers: A DFT study