WO3纳米线-NO2吸附体系电子性能与其Ti掺杂的理论分析.pdfVIP

ABSTRACT This paper based on the calculation method of first-principles density functional, using MS (Materials Studio) software, studied the electrical properties of WO3 nanowires and the adsorption performance of NO2 gas. Based on the experiments of WO3 nanowires growth direction, we establishedthe adsorption model of the NO2 molecules on WO3 (001) and (010) nanowire surface, calculated the adsorption energy, electronic structure, atomic Mulliken charge population, charge