Curvature effect of O2 adsorption and dissociation on SiC nanotubes and nanosheet

The structural characteristics of catalyst such as size and shape are very important to the catalytic activity and selectivity. In this work, based on density functional theory, O2 adsorption and dissociation on SiC nanotubes and nanosheet are studied systematically. The results show that O2 adsorption and dissociation are highly sensitive to the surface curvature of SiC nanomaterials. Both the O2 adsorption energy and dissociation activation barrier energy increase as the curvature varying from negative to positive. These results may open a new avenue for modulating reaction dynamics via surface curvature.