Liu Hongcheng, Wang Feipeng, Hu Kelin, Li Tao, Yan Yuyang, Li Jian
State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China.
Nanomaterials (Basel). 2021 Jan 4;11(1):100. doi: 10.3390/nano11010100.
In this paper, the Ir-modified MoS monolayer is suggested as a novel gas sensor alternative for detecting the characteristic decomposition products of SF, including HS, SO, and SOF. The corresponding adsorption properties and sensing behaviors were systematically studied using the density functional theory (DFT) method. The theoretical calculation indicates that Ir modification can enhance the surface activity and improve the conductivity of the intrinsic MoS. The physical structure formation, the density of states (DOS), deformation charge density (DCD), molecular orbital theory analysis, and work function (WF) were used to reveal the gas adsorption and sensing mechanism. These analyses demonstrated that the Ir-modified MoS monolayer used as sensing material displays high sensitivity to the target gases, especially for HS gas. The gas sensitivity order and the recovery time of the sensing material to decomposition products were reasonably predicted. This contribution indicates the theoretical possibility of developing Ir-modified MoS as a gas sensor to detect characteristic decomposition gases of SF.
在本文中，提出将铱修饰的二硫化钼单层作为一种新型气体传感器，用于检测六氟化硫的特征分解产物，包括硫化氢、二氧化硫和二氟化硫酰。使用密度泛函理论（DFT）方法系统地研究了相应的吸附特性和传感行为。理论计算表明，铱修饰可以增强表面活性并提高本征二硫化钼的导电性。利用物理结构形成、态密度（DOS）、变形电荷密度（DCD）、分子轨道理论分析和功函数（WF）来揭示气体吸附和传感机制。这些分析表明，用作传感材料的铱修饰二硫化钼单层对目标气体表现出高灵敏度，尤其是对硫化氢气体。合理预测了传感材料对分解产物的气敏顺序和恢复时间。这一贡献表明了开发铱修饰二硫化钼作为检测六氟化硫特征分解气体的气体传感器的理论可能性。
