期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 1, 页码 184-195出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp53458h
关键词
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资金
- Molecular Modelling and Materials Science Industrial Doctorate Centre (M3S IDC)
- Science and Technology Facilities Council (STFC)
- EPSRC [EP/F067496]
- Office of Science and Technology through EPSRC's High End Computing Programme
- EPSRC [EP/F067496/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/F067496/1] Funding Source: researchfish
We investigate the adsorption of CO2 over an MgO(001) terrace, as calculated using an embedded cluster method. We find adsorbed geometries for CO2 on the perfect surface with energies which differ appreciably from previous studies, and observe that it is polarization of the surface rather than the inclusion of electron correlation which leads to this discrepancy. Our results suggest that both monodentate and tridentate carbonate formation on the MgO(001) surface are favourable processes, with the monodentate structure being of lower energy. Adsorption of CO2 is found to be favourable at both F-0 and F+ terrace sites, but not at F2+. We also find that chemisorption at oxygen vacancy sites with a single localized electron (F+) could provide a route for the conversion of CO2 to other products, and that this system may be a useful model for other, more effective catalysts.
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