Platinum-Doped Anatase (101) Surface as Promising Gas-Sensor Materials for HF, CS2, and COF2: A Density Functional Theory Study

• Published in: ACS omega Vol. 6; no. 1; pp. 696 - 701
• Main Authors: Cao, Zhengqin, Li, Wei, Yao, Qiang, Zhang, Haiyan, Wei, Gang
• Format: Journal Article
• Language: English
• Published: American Chemical Society 12.01.2021
• ISSN: 2470-1343
• DOI: 10.1021/acsomega.0c05235

In order to find promising sensor materials for HF, CS 2 , and COF 2 detection to realize the online internal insulation defect diagnosis of a SF 6 gas electrical device, the gas sensing property, binding energy, adsorption distance, charge transfer, and density of states distribution, of Pt-doped anatase TiO 2 (101) surfaces on HF, CS 2 , and COF 2 gas molecules was calculated and analyzed in this paper based on the density functional theory. The work suggested that the Pt–TiO 2 surface has a nice gas sensing upon CS 2 and COF 2 because of the increase of the conductivity of the Pt–TiO 2 surface and the suitable adsorption parameter after CS 2 and COF 2 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 2 as a gas sensor material for HF, CS 2 , and COF 2 detection.