Principles for designing CO_(2) adsorption catalyst: Serving thermal conductivity as the determinant for reactivity

CO_(2)is a representative prototype model in energy and environmental fields.Many factors for CO_(2)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 BC_(3)N_(2)substrates and served the thermal conductivity as the bridge.Our results have demonstrated that the lower (higher) thermal conductivity for 2D BC_(3)N_(2)(graphene) corresponds to larger (lower) dipole moment,which is beneficial for CO_(2)activation (capture) process.Our research have not only revealed the dominant role of heat conductivity for CO_(2)capture and activation,but also paved the way for further catalyst design of various areas.