文献类型：期刊文献

英文题名：Mechanistic insights into adsorption and desorption of SF? decomposition gases on Pt- and Pd-decorated BC?N monolayers from first principles study

作者：Ahmad, Hamza[1]; Liu, Yuhuai[1,2,3,4]; Nishter, Zuhaib[5]; Ullah, Muhammad Haseeb[6]; Gohar, Faryal[7]; Rahman, Ubaid Ur[8]; Zulqarnain, Rana Muhammad[9]; Wang, Fang[1,2,3,4]

机构：[1] National Center for International Joint Research of Electronic Materials and Systems, School of Electrical and Information Engineering, Zhengzhou University, Henan, Zhengzhou, 450000, China; [2] Institute of Intelligence Sensing, Zhengzhou University, Henan, Zhengzhou, 450001, China; [3] Research Institute of Industrial Technology Co, Ltd., Zhengzhou University, Henan, Zhengzhou, 450001, China; [4] Zhengzhou Way Do Electronics Co. Ltd., Henan, Zhengzhou, 450001, China; [5] School of Management and Economics, North China University of water resources and Electric power, Zhengzhou, 450046, China; [6] UNIST-NUIST Energy and Environment Jointed Lab, [UNNU], School of Environmental Science and Technology, Nanjing University of Information Science and Technology [NUIST], 219 Ningliu, Nanjing, 210044, China; [7] State Key Laboratory of Chemical Engineering, Membrane Science and Engineering R&D Lab, Chemical Engineering Research Centre, East China University of Science and Technology, 130 Meilong Road, Shanghai, 200237, China; [8] Department of Chemistry, Abdul Wali Khan University Mardan, KPK, Pakistan; [9] Department of Mathematics, Saveetha School of Engineering, SIMATS, Thandalam, Tamilnadu, Chennai, 602105, India

年份：2026

卷号：292

外文期刊名：Polyhedron

收录：EI(收录号：20261420433093)

语种：英文

外文关键词：Chemical sensors - Density functional theory - Density of gases - Desorption - Electric switchgear - Gas adsorption - Gas detectors - Gases - Germanium compounds - Palladium - Palladium alloys - Palladium compounds - Platinum - Platinum alloys - Platinum compounds - Reusability - SF6 insulation - Sulfur hexafluoride - Van der Waals forces

摘要：A frequently used insulating gas in electrical equipment, sulfur hexafluoride (SF6), can disintegrate under partial discharge or arcing circumstances into some potentially dangerous and corrosive gases, such as SO2F2, SOF2, SO2, H2S, and HF. These decomposition products have the potential to compromise the integrity of gas-insulated switchgear (GIS) systems, and it is important to detect these products effectively. The dispersion-corrected density functional theory (DFT-D3) was used to systematically investigate the gas adsorption and sensing properties of the BC2N monolayer in this work. Although pristine BC2N has minimal van der Waals forces with the target molecules, the addition of the Pt and Pd atoms greatly increases the adsorption capability and the electronic response. The adsorption energies of SO?F? and HF are determined to be ?1.71eV (Pt-BC2N) and?1.65eV (Pd-BC2N), and?1.09eV and?1.03eV, respectively. The two metal atoms are highly bonded to the BC2N structure to avoid aggregation. The resulting modified surfaces exhibit impressive sensitivities, with SO2F2 on Pt-Pd and HF on Pt-Pd having the highest and lowest response values of about 71.2–72.1% and 57.2–50.7%, respectively. This leads to a relatively slow (114.5h) desorption rate at moderate temperature (average of 500K), but an abrupt decrease to 1.70ns in the recovery time with the presence of the UV illumination, indicating great reusability. These results indicate that Pt- and Pd-modified BC2N monolayers can be confidently used as efficient and recyclable SF6 decomposition gas sensors. ? 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.