Theoretical Investigation of CO2 Adsorption and Dissociation on Low Index Surfaces of Transition Metals

Abstract

Adsorption and dissociation processes of gas molecules on bulk materials and nanomaterials are essential for catalytic conversion of carbon dioxide (CO2). In this work, we systematically investigated the CO2 adsorption and dissociation on low index surfaces of different transition metals by Density Functional Theory (DFT) calculations. A comparison study demonstrates that the open surfaces (Fe(100), Ni(100), Ni(110), Rh(100), and Ir(100)) have stronger interactions with CO2 molecules than the close-packed surfaces. The order of energy barriers for CO2 dissociation is Fe(110), Ir(100) Fe(110) > Ru(0001) > Os(0001) > Ir(100), Rh(100) > Ni(110) > Co(0001) > Rh(111), Ir(111) > Ni(100), Ni(111) > Cu(100) > Pt(111) > Cu(111), Pd(111). In addition, we found that the change trend of adsor...