Theoretical Study of Platinum Doped Anatase (101) Surface on Detecting Decomposition Production of Polyvinyl Chloride

Abstract

The gas sensitivity of platinum doped TiO₂ (101) to two kinds on polyvinyl chloride decomposition production, CO and HCl, were explored based on density functional theory. The binding energy, adsorption distance, charge transfer, and density of states distribution were simulated and discussed. The results suggest that the O oriented mode is probably the best mode for the CO gas molecules adsorption on the Pt-TiO₂ and H oriented mode for the HCl adsorption system. HCl and CO molecules obtain electrons from Pt doped TiO₂ surface. At room temperature, the recovery time of CO and HCl is 1.9743 × 10^-10, 1.2094 × 10^-10 respectively. HCl is easier to dissociate from Pt doped TiO₂ surface with a little lower energy barrier compared to CO. This work provides theoretical adsorption information of Pt-TiO₂ as gas sensor material for HCl and CO detection in the application of online condition monitoring and defect diagnosis in the power cables.