A theoretical study on CO sensing mechanism of In-doped SnO2 (1 1 0) surface
writer：WH Yang，WC Lu，XY Xue，QJ Zang
keywords：CO adsorption , SnO2 (110) surface ,In-doping , Gas sensor
source：期刊
specific source：Chemistry
Issue time：2015年
The CO adsorption on the In-doped SnO 2 (1021020) surface has been studied by the first-principles calculations based on density functional theory. The study reveals that CO can be chemically adsorbed on the bridge site of the In-doped SnO 2 (1021020) surface transforming into CO 2 . The favorable oxidization of CO on the surface occurs with a small reaction barrier of 1.0302eV and is exothermic by 1.7202eV. These results suggest that the In-doping can contribute to the improvement of gas sensing properties of the SnO 2 -based sensors for CO gas.