Preferred surface orientation for CO oxidation on SnO2 surfaces.

Abstract

In the present study, we perform a comparative study on the oxidation mechanism of CO gas molecules on SnO2 (110), (101), and (100) surfaces. The optimized adsorption configurations show that the adsorption of CO molecules could occur similarly on the three SnO2 surfaces via two adsorption modes, physisorption of CO on the Sn5c site that is considered as the first step for CO oxidation, followed by CO chemisorption on the O2c site resulting in the formation of CO2 species. Based on the calculated adsorption energies and CO molecule diffusion on SnO2 surfaces, CO molecule adsorption on the (101) surface exhibits the highest adsorption energy and the lowest reaction barrier for CO oxidation compared to the widely considered (110) surface or the (100) surface. These findings are expected to have a major impact on improving sensing properties toward toxic gas by means of surface-orientation engineering.