Adsorption and dissociation of O2 on MoO2(11) surfaces: a DFT study

Literature Information

Publication Date 2017-10-17
DOI 10.1039/C7CP06456J
Impact Factor 3.676
Authors

Quan Zhang, Minhua Zhang


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Abstract

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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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