Tuning the Gas Sensing Properties of ZrS 2 Monolayers via Pt Modification: Insights from DFT Simulations
Chinese Academy of Sciences · Fujian Institute of Research on the Structure of Matter · +3 more institutions
Abstract
This study investigates the gas sensing properties of Pt–modified ZrS2 monolayers for seven harmful environmental gases (CO, H2S, NH3, NO, NO2, SO2, and SO3) using density functional theory (DFT). The adsorption structures, charge transfer, band structures, density of states, sensitivity, and recovery times are systematically analyzed. The results reveal that Pt modification significantly enhances the gas adsorption capability of ZrS2, leading to notable changes in its electronic properties. For Pt@ZrS2, the adsorption of gases such as CO, H2S, NH3, NO, SO2, and SO3 increases the band gap, which reduces conductivity, whereas NO2 causes a decrease in the band gap, enhancing conductivity. In contrast, Pt-doped…
Citation impact
- FWCI
- 18.66
- Percentile
- 100%
- References
- 54
Authors
4- XLXiaoqian Lin
Chinese Academy of Sciences, Fujian Institute of Research on the Structure of Matter, University of Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou University
- XZXin ZhangCorresponding
Chinese Academy of Sciences, Fujian Institute of Research on the Structure of Matter, State Key Laboratory of Structural Chemistry
- YQYe‐Yan Qin
Chinese Academy of Sciences, Fujian Institute of Research on the Structure of Matter, State Key Laboratory of Structural Chemistry
- YYYuan‐Gen YaoCorresponding
Chinese Academy of Sciences, Fujian Institute of Research on the Structure of Matter, University of Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou University
Topics & keywords
- Monolayer
- Chemistry
- Surface modification
- Materials science
- Nanotechnology
- Chemical physics
- Physical chemistry