Adsorption and dissociation of O2 on MoO2(11) surfaces: a DFT study
文献情報
Quan Zhang, Minhua Zhang
The adsorption and dissociation of O2 on MoO2(11) surfaces were studied by density functional theory (DFT). The results show that O2 molecules prefer to be adsorbed on the five-coordinated Mo top sites. Density of states analysis shows strong hybridization of Mo 4d orbitals and O 2p orbitals in the Mo–O bond. Clean MoO2 slabs and slabs with O2 adsorption are metallic conductors, whereas the surface with high O atom coverage is reconstructed and becomes a semiconductor. Surface Mo atoms without adsorbed O or O2 are spin-polarized. The oxygen adsorption shows the ability to reduce the spin of surface Mo atoms. The adsorption energy of the O2 and O atoms decreases as coverage increases. The transition states of O2 dissociation were located. The energy barriers for O2 dissociation on the five-coordinated and four-coordinated Mo top sites are 0.227 eV and 0.281 eV, respectively.
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