Effect of Hydrogen Gas on Titanium Dioxide using Heterostructure H₂-TiO₂: An ab-initio Study

Abstract

High significant importance in energy and environmental research, its non-toxic and non-flammable character and relatively abundance and environmental friendly nature, Titanium Dioxide is an interesting Transition Metal Oxide. With its good corrosion resistance property it is also used as pigment in paint colours and in the coatings. A potential candidate for high-temperature gas sensing applications bleveraging its nanoparticles due to its notable excellent sensitivity and stability. It is also attractive due to its significance as photocatalysts in solar cells as a semiconductor material. In this ab-initio study, we designed a 2D H2-TiO2 heterostructure considering rutile and anatase based and observed comparative variation in diverse properties of Titanium Dioxide due to Hydrogen Gas. In this ab-initio study, we designed a 2D both rutile and anatase based H2-TiO2 hetrostructure and observed comparative variation in diverse properties of Titanium Dioxide due to Hydrogen Gas considering potential application in Hydrogen Fuel based engine and container where TiO2 is used. In this study we presented its predicted impact under high pressure inside the border exertion of DFT exhausting Quantum ESPRESSO software using High Performance Computing and comparatively investigated and discussed various related properties of the heterostructure.