Promotional Role of Oxygen Vacancy Defects and Cu−Ce Interfacial Sites on the Activity of Cu/CeO2 Catalyst for CO2 Hydrogenation to Methanol

Abstract Development of novel catalyst for CO 2 conversion to methanol is still a challenge. A series of Cu/CeO 2 catalyst were prepared by changing the synthesis procedure. The Cu/CeO 2 catalyst were prepared by co‐precipitation, surfactant‐assisted co‐precipitation, and sol‐gel methods for CO 2 hydrogenation to methanol are documented. The performance of these catalysts was evaluated to elucidate the role of catalytic properties. The Cu/CeO 2 catalyst synthesized by the sol‐gel (Cu/CeO 2 −SG) method exhibited superior strong basic site density, Cu dispersion, and oxygen vacancy defects than co‐precipitation method. A correlation between strong basic site density, oxygen vacancies, and methanol space time yield was established. Moreover, the promotional role of Cu−Ce interfacial sites on the reduced Cu 4t /CeO 2 (111) cluster in CO 2 adsorption and activation has been reported by the DFT calculation. These experimental and theoretical results provide insights into Cu‐CeO 2 interaction and role of metal‐support interactions in the CO 2 hydrogenation reaction.