Cao Liang, Ma Ruilong, Ran Mingxin, Cui Hao
College of Engineering and Technology, Southwest University, Chongqing 400715, China.
College of Artificial Intelligence, Southwest University, Chongqing 400715, China.
Sensors (Basel). 2024 Sep 14;24(18):5967. doi: 10.3390/s24185967.
Using first-principles theory, this work purposes Ru-doped Janus WSSe (Ru-WSSe) monolayer as a potential gas sensor for detection of three typical gas species (CO, CH, and CH), in order to evaluate the operation status of the oil-immersed transformers. The Ru-doping behavior on the WSSe surface is analyzed, giving rise to the preferred doping site by the replacement of a Se atom with the formation energy of 0.01 eV. The gas adsorption of three gas species onto the Ru-WSSe monolayer is conducted, and chemisorption is identified for all three gas systems with the adsorption energy following the order: CO (-2.22 eV) > CH (-2.01 eV) > CH (-1.70 eV). Also, the modulated electronic properties and the frontier molecular orbital are investigated to uncover the sensing mechanism of Ru-WSSe monolayer upon three typical gases. Results reveal that the sensing responses of the Ru-WSSe monolayer, based on the variation of energy gap, to CO, CH, and CH molecules are calculated to be 1.67 × 10, 2.10 × 10, and 9.61 × 10, respectively. Finally, the impact of the existence of O molecule for gas adsorption and sensing is also analyzed to uncover the potential of Ru-WSSe monolayer for practical application in the air atmosphere. The obtained high electrical responses manifest strong potential as a resistive sensor for detection of three gases. The findings hold practical implications for the development of novel gas sensing materials based on Janus WSSe monolayer. We anticipate that our results will inspire further research in this domain, particularly for applications in electrical engineering where the reliable detection of fault gases is paramount for maintaining the integrity and safety of power systems.
本工作运用第一性原理理论，提出将钌掺杂的Janus WSSe（Ru-WSSe）单层作为一种潜在的气体传感器，用于检测三种典型气体（CO、CH和CH），以评估油浸式变压器的运行状态。分析了WSSe表面的钌掺杂行为，通过替换一个硒原子形成能量为0.01 eV的情况确定了优先掺杂位点。进行了三种气体在Ru-WSSe单层上的气体吸附研究，确定了所有三种气体体系的化学吸附，吸附能顺序为：CO（-2.22 eV）> CH（-2.01 eV）> CH（-1.70 eV）。此外，还研究了调制后的电子性质和前沿分子轨道，以揭示Ru-WSSe单层对三种典型气体的传感机制。结果表明，基于能隙变化，Ru-WSSe单层对CO、CH和CH分子的传感响应分别计算为1.67×10、2.10×10和9.61×10。最后，还分析了O分子的存在对气体吸附和传感的影响，以揭示Ru-WSSe单层在空气气氛中实际应用的潜力。所获得的高电响应表明其作为检测三种气体的电阻式传感器具有强大潜力。这些发现对基于Janus WSSe单层的新型气体传感材料的开发具有实际意义。我们预计我们的结果将激发该领域的进一步研究，特别是在电气工程应用中，可靠检测故障气体对于维持电力系统的完整性和安全性至关重要。
