利用钪和钛改性 ZrS2 的气敏特性对变压器油中的溶解气体进行理论计算

IF 3.7 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Langmuir Pub Date : 2024-11-05 DOI:10.1021/acs.langmuir.4c03424

Zhao Wang, Dongbin Wang, Kun Xie, Pei Shi, Ye Shen, Long Lin

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引用次数: 0

摘要

为了保证整个电力系统的安全运行，并将充油变压器在运行过程中的风险降至最低，在变压器研究中开展溶解气体的气体传感研究具有重要意义。通过利用第一原理密度泛函理论计算，研究了用 Sc 和 Ti 修饰的 ZrS2 的吸附能、电子特性和恢复时间。结果表明，与初始 ZrS2 材料相比，掺杂 TM 原子 Sc 和 Ti 显著改善了材料的吸附性能，对 CO 和 C2H4 的吸附呈现化学吸附。对气体的吸附容量按以下顺序递减：C2H4 > CO > H2。计算的回收时间表明，在特定条件下，Sc-ZrS2 和 Ti-ZrS2 是理想的一氧化碳传感材料。这项工作的结果为使用 ZrS2 检测油浸式变压器的状况提供了基本依据。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Theoretical Calculation of Dissolved Gas in Transformer Oil Using the Gas Sensitive Properties of Sc- and Ti-Modified ZrS2

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Theoretical Calculation of Dissolved Gas in Transformer Oil Using the Gas Sensitive Properties of Sc- and Ti-Modified ZrS2

To guarantee the secure functioning of the complete power system and minimize the risks associated with oil-filled transformers during their operation, it is greatly important to carry out gas sensing studies of dissolved gases in transformer research. Through the utilization of first-principles density functional theory calculations, the adsorption energy, electronic characteristics, and recuperation duration of ZrS₂ modified with Sc and Ti were examined. The results show that compared to those of the initial ZrS₂ material, the doping of TM atoms Sc and Ti significantly improved the adsorption properties of the material, and the adsorption of CO and C₂H₄ showed chemisorption. The adsorption capacity for gases decrease in the following order: C₂H₄ > CO > H₂. The calculated recovery times indicate that Sc-ZrS₂ and Ti-ZrS₂ were ideal carbon monoxide sensing materials under the specific conditions. The results of this work can establish a fundamental rationale for the use of ZrS₂ in sensing the conditions of oil-immersed transformers.

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来源期刊

Langmuir 化学-材料科学：综合

CiteScore

6.50

自引率

10.30%

发文量

1464

审稿时长

2.1 months

期刊介绍： Langmuir is an interdisciplinary journal publishing articles in the following subject categories: Colloids: surfactants and self-assembly, dispersions, emulsions, foams Interfaces: adsorption, reactions, films, forces Biological Interfaces: biocolloids, biomolecular and biomimetic materials Materials: nano- and mesostructured materials, polymers, gels, liquid crystals Electrochemistry: interfacial charge transfer, charge transport, electrocatalysis, electrokinetic phenomena, bioelectrochemistry Devices and Applications: sensors, fluidics, patterning, catalysis, photonic crystals However, when high-impact, original work is submitted that does not fit within the above categories, decisions to accept or decline such papers will be based on one criteria: What Would Irving Do? Langmuir ranks #2 in citations out of 136 journals in the category of Physical Chemistry with 113,157 total citations. The journal received an Impact Factor of 4.384*. This journal is also indexed in the categories of Materials Science (ranked #1) and Multidisciplinary Chemistry (ranked #5).