Dimethyl carbonate synthesis from CO<sub>2</sub> and methanol over CeO<sub>2</sub>: elucidating the surface intermediates and oxygen vacancy-assisted reaction mechanism
Dragos Stoian, Toshiyuki Sugiyama, Atul Bansode, F. Medina, Wouter van Beek, Jun‐ya Hasegawa, Akira Nakayama, Atsushi Urakawa
Abstract
surface and how they form decisive surface intermediates leading to DMC are unraveled by DFT-based molecular dynamics simulation by precise statistical sampling of various configurations of surface states and intermediates. The atomistic simulations and uncovered stability of different intermediate states perfectly explain the unique DMC formation profile experimentally observed upon transient operations, strongly supporting the proposed oxygen vacancy-assisted reaction mechanism.
Topics & Concepts
MethanolCarbonateVacancy defectOxygenChemistryDimethyl carbonateReaction mechanismMechanism (biology)Inorganic chemistryPhotochemistryCatalysisCrystallographyOrganic chemistryEpistemologyPhilosophyCarbon dioxide utilization in catalysisCatalysts for Methane ReformingCO2 Reduction Techniques and Catalysts