Abstract
Adsorption geometries and energies of ethane and propane physisorbed on the (001) surface of vanadium pentoxide with oxygen vacancies were determined by a molecular mechanics simulation. Three types of oxygen vacancies, built up by removal of vanadyl oxygen, two-fold and three-fold coordinated oxygen, respectively, have been modeled as defects. The energetically most favorable adsorption site is on top of a vacancy of two-fold coordinated oxygen for ethane and propane, respectively. The next favorable site for both alkanes is on top of a vacancy of vanadyl oxygen. Due to the generation of a “van der Waals cage” which traps the hydrocarbon the adsorption on the defect site is favored in comparison with the ideal surface for these two defect types. A vacancy of three-fold coordinated oxygen does not lead to an enhancement of adsorption and pushes the reactant towards the unperturbed surface areas due to the fact, that no energy minimum can be obtained in the vicinity of the defect.
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