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DFT study of oxygen adsorption on Mo 2 C(001) and (201) surfaces at different conditions
- Source :
- Applied Surface Science. 411:394-399
- Publication Year :
- 2017
- Publisher :
- Elsevier BV, 2017.
-
Abstract
- Density functional theory (DFT) calculations were performed to investigate oxygen adsorption on Mo2C(001) and (201)surfaces at different coverage. The energies and structures of oxygen from lowest to saturated coverages were clearly identified on each surface. Thermodynamics method was introduced to reveal the roles of temperature, pressure as well as oxygen sources (O2, H2O and CO2) on the surface oxygen coverage, which is related to the surface oxidation. On the basis of phase diagram, we can easily identify the stable oxygen coverage at different defined conditions. In addition, it reveals that O2 is the strongest oxidant, which results in the full coverage of oxygen on both surfaces in a wide range of temperature and pressure. Then, H2O and CO2 are weaker oxidants, which could only cause partial oxidation of Mo2C surfaces. These results indicate the facile oxidation of Mo2C catalyst. The possible ways to avoid surface oxidation are keeping higher temperature and H2 pressure in the gas phase.
- Subjects :
- Range (particle radiation)
Chemistry
Inorganic chemistry
General Physics and Astronomy
chemistry.chemical_element
02 engineering and technology
Surfaces and Interfaces
General Chemistry
010402 general chemistry
021001 nanoscience & nanotechnology
Condensed Matter Physics
Oxygen adsorption
01 natural sciences
Oxygen
0104 chemical sciences
Surfaces, Coatings and Films
Catalysis
Physical chemistry
Density functional theory
Surface oxidation
Partial oxidation
0210 nano-technology
Phase diagram
Subjects
Details
- ISSN :
- 01694332
- Volume :
- 411
- Database :
- OpenAIRE
- Journal :
- Applied Surface Science
- Accession number :
- edsair.doi...........0c989ac9f70fc5cb27431f36049ec0df