Coverage dependent CO2 activation on Ti2C(111) surface: Effect of intrinsic subsurface Carbon vacancies†

Abstract

Abstract Using first principles density functional theory based calculations, we have studied the effect of subsurface C vacancies on the capture and activation of carbon dioxide (CO 2 ) on Ti-terminated Ti 2 C(111) surface. Additionally we also probed the effect of CO 2 coverage on its adsorption. Our calculations show that, analogous to surface vacancies, sub-surface vacancies also enhances the strength of chemisorption. Further, coverage dependent adsorption studies showed that the lateral interactions between CO 2 molecules are attractive in nature. Additionally, we find that dissociation of CO 2 to CO and O have almost negligible dissociation barrier on this surface.