Sensing mechanism of Sb, S doped SnO_2 (110) surface for CO

摘要

First-principles calculation based on density functional theory (DFT) was employed to study the adsorption of CO molecules on various SnO2 (1 1 0) surface. For comparison, the adsorption of CO on perfect SnO2, Sb-doped SnO2 and Sb, S co-doped SnO2 surfaces are considered. Adsorption energy, electron population and density of states show that the sensing properties of SnO2-based sensors in terms of the CO response were improved by Sb, S codoping.