铂掺杂锐钛矿（101）表面作为用于HF、CS和COF的有前景的气体传感器材料：密度泛函理论研究

Platinum-Doped Anatase (101) Surface as Promising Gas-Sensor Materials for HF, CS, and COF: A Density Functional Theory Study.

作者信息

Cao Zhengqin, Li Wei, Yao Qiang, Zhang Haiyan, Wei Gang

机构信息

College of Electrical Engineering, Chongqing University of Science and Technology, Chongqing, China 401331.

State Grid Chongqing Electric Power Company, Chongqing, China 404100.

出版信息

ACS Omega. 2020 Dec 31;6(1):696-701. doi: 10.1021/acsomega.0c05235. eCollection 2021 Jan 12.

DOI:10.1021/acsomega.0c05235

PMID:33458522

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7807789/

Abstract

In order to find promising sensor materials for HF, CS, and COF detection to realize the online internal insulation defect diagnosis of a SF gas electrical device, the gas sensing property, binding energy, adsorption distance, charge transfer, and density of states distribution, of Pt-doped anatase TiO (101) surfaces on HF, CS, and COF gas molecules was calculated and analyzed in this paper based on the density functional theory. The work suggested that the Pt-TiO surface has a nice gas sensing upon CS and COF because of the increase of the conductivity of the Pt-TiO surface and the suitable adsorption parameter after CS and COF adsorbing on it. However, this material is not suitable as a gas sensor for HF gas. All of the works provide theoretical adsorption information of Pt-TiO as a gas sensor material for HF, CS, and COF detection.

摘要

为了寻找用于检测HF、CS和COF的有前景的传感器材料，以实现SF气体电气设备的在线内部绝缘缺陷诊断，本文基于密度泛函理论计算并分析了Pt掺杂锐钛矿TiO(101)表面对HF、CS和COF气体分子的气敏性能、结合能、吸附距离、电荷转移和态密度分布。研究表明，CS和COF吸附后，Pt-TiO表面的电导率增加且吸附参数合适，因此Pt-TiO表面对CS和COF具有良好的气敏性。然而，这种材料不适合作为HF气体的气体传感器。所有这些工作提供了Pt-TiO作为用于检测HF、CS和COF的气体传感器材料的理论吸附信息。