Abstract
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 co-doping.
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