Adsorption and dissociation of O2on MoO2(1̄11) surfaces: a DFT study
| Autor: | Minhua Zhang, Tomasz Wiltowski, Quan Zhang |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Chemistry
General Physics and Astronomy 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Dissociation (chemistry) Transition state 0104 chemical sciences Adsorption Atomic orbital Atom Density of states Molecule Physical chemistry Density functional theory Physical and Theoretical Chemistry Atomic physics 0210 nano-technology |
| Zdroj: | Physical Chemistry Chemical Physics. 19:29244-29254 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c7cp06456j |
| Popis: | The adsorption and dissociation of O2 on MoO2(1[combining macron]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. |
| Databáze: | OpenAIRE |
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