Ceria has attracted intensive interest in the past decade because of its vital role in emerging technologies for exhaust gas purification in automobiles. In this study, we have investigated the process of conversion of CO to CO 2 via the creation of an oxygen vacancy on the ceria surface. The study was conducted using a new ultra accelerated quantum chemical molecular dynamics method. Through this simulation, we have demonstrated that a high-energy colliding CO molecule is adsorbed on the ceria, pulling up an O atom from the ceria surface to form a CO2 molecule. This molecular dynamics simulation of CO oxidation has been carried out for the first time using quantum chemical methods.
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