掺银Ti3C2O2 MXene对变压器油中特征气体的传感性能分析

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-04-07 DOI:10.1016/j.chemphys.2025.112735

Zhengfu Teng , Cheng Lv

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引用次数: 0

摘要

利用Material Studio的DMol3模块，进行第一性原理计算，分析Ti3C2O2和掺银Ti3C2O2对油中溶解气体的传感性能。研究数据表明，Ag掺杂前后Ti3C2O2对CO的吸附能分别为- 0.232 eV和- 1.194 eV。Ag的引入增强了CO气体向材料的电荷转移，从而提高了材料对CO的吸附性能，Ti3C2O2和Ag-Ti3C2O2对CO2的吸附能分别为−0.329 eV和−0.320 eV。对于CH4，这些值分别为- 0.278 eV和- 0.370 eV。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Analysis of the sensing performance of Ag-doped Ti3C2O2 MXene for characteristic gases in transformer oil

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Analysis of the sensing performance of Ag-doped Ti3C2O2 MXene for characteristic gases in transformer oil

Using the DMol³ module of Material Studio, first-principles calculations were performed to analyze the sensing performance of Ti₃C₂O₂ and Ag-doped Ti₃C₂O₂ for dissolved gases in oil. Research data indicate that the adsorption energies of Ti₃C₂O₂ for CO before and after Ag doping are −0.232 eV and − 1.194 eV, respectively. The introduction of Ag enhances charge transfer from CO gas to the material, thereby improving the adsorption performance of the material for CO. The adsorption energies for CO₂ on Ti₃C₂O₂ and Ag-Ti₃C₂O₂ are −0.329 eV and − 0.320 eV, respectively. For CH₄, these values are −0.278 eV and − 0.370 eV, respectively.

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.