DFT Study of the Oxygen Vacancy Role for CO2 Adsorption on Bi_2MoO_6 (010) Surface

摘要

Density functional theory (DFT) calculations have been used to explore the adsorption of CO_2 on MoO-end Bi_2MoO_6 (010) surfaces with the oxygen vacancy. Compared to the perfect MoO-end surface, the adsorption energies of CO2 are larger on the oxygen vacancy surface, indicating a relatively stronger interaction between CO2 molecule and the oxygen vacancy surface. Our results revealed that the oxygen vacancy is important to enhance the CO2 adsorption on the MoO-end Bi_2MoO_6 (010) surface for photocatalytic conversion.