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Pt-Doped HfS2 Monolayer as a Novel Sensor and Scavenger for Dissolved Gases (H2, CO2, CH4, and C2H2) in Transformer Oil: A Density Functional Theory Study
Langmuir ( IF 3.7 ) Pub Date : 2023-08-29 , DOI: 10.1021/acs.langmuir.3c02110
Long Huang 1 , Detao Lu 1 , Wen Zeng 2 , Qu Zhou 1
Langmuir ( IF 3.7 ) Pub Date : 2023-08-29 , DOI: 10.1021/acs.langmuir.3c02110
Long Huang 1 , Detao Lu 1 , Wen Zeng 2 , Qu Zhou 1
Affiliation
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Detecting the types and concentrations of dissolved gases in insulating oil by resistivity-type sensors is an extremely effective means for diagnosing faults in an oil-immersed transformer. However, further breakthroughs and innovations are needed in gas-sensitive materials for preparing high-performance resistivity-type sensors. In this investigation, the application possibility of using Pt-doped HfS2 (Pt-HfS2) as gas-sensitive materials for the detection of dissolved H2, CO2, CH4, and C2H2 in oil has been verified by analyzing the adsorption energy (Ead), differential charge density (DCD), density of states (DOS), frontier molecular orbital, and desorption time based on density functional theory (DFT). The outcomes suggest that the band gap of HfS2 is obviously narrowed after doping Pt at the position of the bridge between the S and Hf atoms, resulting in a significant increase in the conductivity of HfS2. The low adsorption energy implies that there is only weak physical adsorption between Pt-HfS2 and CO2 (−0.783 eV). In contrast, the highly hybridized atomic orbitals of Pt with H2, CH4, and C2H2 indicate that strong chemical adsorption reactions occur. Two-dimensional Pt-HfS2 as a gas sensor has a great monitoring performance for CH4 at 298 K (room temperature). This research serves as theoretical guidelines for probing the application potential of Pt-HfS2 in fault diagnosis and predictive maintenance of an oil-immersed transformer.
中文翻译：
铂掺杂 HfS2 单层作为变压器油中溶解气体（H2、CO2、CH4 和 C2H2）的新型传感器和清除剂：密度泛函理论研究
利用电阻率式传感器检测绝缘油中溶解气体的种类和浓度是诊断油浸式变压器故障的极其有效的手段。然而，制备高性能电阻率型传感器的气敏材料还需要进一步突破和创新。本研究验证了使用Pt掺杂HfS 2 (Pt-HfS 2 )作为气敏材料检测石油中溶解H 2、CO 2、CH 4和C 2 H 2的应用可能性。基于密度泛函理论（DFT）分析吸附能（E ad ）、微分电荷密度（DCD）、态密度（DOS）、前沿分子轨道和解吸时间。结果表明，在S和Hf原子桥的位置掺杂Pt后， HfS 2的带隙明显变窄，导致HfS 2的电导率显着增加。低吸附能意味着Pt-HfS 2和CO 2 (-0.783 eV)之间仅存在弱物理吸附。相反，Pt与H 2、CH 4和C 2 H 2的高度杂化原子轨道表明发生了强烈的化学吸附反应。二维Pt-HfS 2作为气体传感器在298 K（室温）下对CH 4具有良好的监测性能。该研究为探讨Pt-HfS 2在油浸式变压器故障诊断和预测性维护中的应用潜力提供了理论指导。
更新日期：2023-08-29
中文翻译：
铂掺杂 HfS2 单层作为变压器油中溶解气体（H2、CO2、CH4 和 C2H2）的新型传感器和清除剂：密度泛函理论研究
利用电阻率式传感器检测绝缘油中溶解气体的种类和浓度是诊断油浸式变压器故障的极其有效的手段。然而，制备高性能电阻率型传感器的气敏材料还需要进一步突破和创新。本研究验证了使用Pt掺杂HfS 2 (Pt-HfS 2 )作为气敏材料检测石油中溶解H 2、CO 2、CH 4和C 2 H 2的应用可能性。基于密度泛函理论（DFT）分析吸附能（E ad ）、微分电荷密度（DCD）、态密度（DOS）、前沿分子轨道和解吸时间。结果表明，在S和Hf原子桥的位置掺杂Pt后， HfS 2的带隙明显变窄，导致HfS 2的电导率显着增加。低吸附能意味着Pt-HfS 2和CO 2 (-0.783 eV)之间仅存在弱物理吸附。相反，Pt与H 2、CH 4和C 2 H 2的高度杂化原子轨道表明发生了强烈的化学吸附反应。二维Pt-HfS 2作为气体传感器在298 K（室温）下对CH 4具有良好的监测性能。该研究为探讨Pt-HfS 2在油浸式变压器故障诊断和预测性维护中的应用潜力提供了理论指导。
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