| 引用本文格式: Li Ya-Sha,Liu Qing-Dong,Xia Yu,Hu Huo-Ran,Li Guang-Zhu,Liu Shi-Chong. Calculation of adsorption performance Mn doped with MoS2 to dissolved gases in oil based on the first-principle [J]. J. At. Mol. Phys., 2023, 40(1): 011005 (in Chinese) [李亚莎,刘清东,夏宇,胡豁然,李光竹,刘世冲. 基于第一性原理计算Mn掺杂MoS2对油中溶解气体的吸附性能 [J]. 原子与分子物理学报, 2023, 40(1): 011005] |
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| 基于第一性原理计算Mn掺杂MoS2对油中溶解气体的吸附性能 |
| Calculation of adsorption performance Mn doped with MoS2 to dissolved gases in oil based on the first-principle |
| 摘要点击 548 全文点击 174 投稿时间：2021-11-01 修订日期：2021-11-26 |
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| DOI编号
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| 中文关键词
第一性原理 变压器油 Mn掺杂MoS2 吸附性能 灵敏度 |
| 英文关键词
First principles Transformer oil Mn doped MoS2 Adsorption performance Sensitivity |
| 基金项目
国家自然科学基金 |
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| 中文摘要
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| CO、C2H2、CH4是溶解在变压器油中的典型故障特征气体，其种类和浓度能够反映油浸式变压器绝缘故障的不同类型和严重程度，进行油中溶解气体分析是在线检测变压器运行状态的重要方法。基于第一性原理，通过Mn-MoS2单层对三种气体的吸附能、转移电荷、态密度和形变电荷密度等参数以及解吸性能分析和灵敏度计算，提出了一种基于Mn-MoS2材料的气敏传感器对油中溶解气体进行分析的方法。结果表明Mn-MoS2对CH4是物理吸附，对CO和C2H2是化学吸附。对于Mn-MoS2来说，CH4在常温下吸附能力差且灵敏度低，CO在不同温度下均有较强的吸附能力，而C2H2在常温下吸附稳定，高温下易解吸且响应灵敏度高。 因此，Mn掺杂的MoS2体系可预期作为CO的气体吸附剂和检测C2H2的新型电阻型气敏传感器。 |
| 英文摘要
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| CO、C2H2 and CH4 are typical fault characteristic gases dissolved in transformer oil. Their types and concentrations can reflect different types and severity of insulation faults. Dissolved gas analysis in oil is an effective method for on-line detection of transformer operation state. Therefore, a gas sensor based on Mn-MoS2 is proposed to analyze gas in oil. The adsorption of three gases on Mn-MoS2 monolayer was studied based on the first principle. The parameters such as adsorption energy, transfer charge and deformation charge density were analyzed. At the same time, desorption performance analysis and sensitivity calculation are also carried out. The results show that Mn-MoS2 is chemisorption for CO and C2H2 and physical adsorption for CH4. The desorption performance of CO on Mn doped MoS2 is poor, the adsorption of C2H2 is stable at room temperature, easy to desorb at high temperature and high sensitivity, CH4 is easily desorbed at room temperature. Therefore, Mn doped MoS2 can be expected as a gas adsorbent for CO and a new resistive gas sensor for detecting C2H2. |
