Principles for designing CO2 adsorption catalyst: Serving thermal conductivity as the determinant for reactivity

Abstract

CO2 is a representative prototype model in energy and environmental fields. Many factors for CO2 capture and activation have been investigated extensively but the research on the influence of thermal conductivity is still absence. We herein have calculated many properties, including dipole moment, electric structure, and adsorption energies, on Pt doped graphene and 2D BC3N2 substrates and served the thermal conductivity as the bridge. Our results have demonstrated that the lower (higher) thermal conductivity for 2D BC3N2 (graphene) corresponds to larger (lower) dipole moment, which is beneficial for CO2 activation (capture) process. Our research have not only revealed the dominant role of heat conductivity for CO2 capture and activation, but also paved the way for further catalyst design of various areas.