An oriented TiO2 thin film-based hydrogen sensor has been demonstrated to have excellent sensing properties at room temperature. The exposed high energy surface offers a low energy barrier for H2 adsorption and dissociation. In this work, rutile TiO2 with {101} and {002} facets exposed was controllably synthesized by adjusting the ethanol content of the hydrothermal solvent. The crystalline structure, morphologies, and H2 sensing performance of the samples varied with the relative ratios of {002} and {101} facets. By increasing the ethanol content, the (002) orientation growth was enhanced and the (101) orientation growth was restrained, the size of the nanorods composing the thin film was reduced and the density of the film was increased. All of the prepared TiO2 nanorod array film-based hydrogen sensors performed very well at room temperature. The TiO2 hydrogen sensor with both {110} and {002} facets exposed gave a faster response, as well as better repeatability and stability than those with only {002} facets. Density functional theory simulations have been adopted to reveal the surface interaction of H2 and the TiO2 surface. The results suggested that H2 tended to be adsorbed and dissociated on the (002) and (101) surface. There is a very small active barrier for atomic H to recombine into H2 molecules on the (110) surface. Thin films with lower density, where more (110) surface is exposed, offered more space for H2 regeneration, leading to shorter response and recovery times as well as higher sensitivity. The (002), (101), and (110) surfaces of rutile TiO2 synergistically cooperated to complete the whole H2 sensing process.
Keywords: TiO2 thin film; hydrogen sensor; simulation; surface interaction; synergistic.