The reactivity of CO2 on the MgO(100) surface
文献信息
C. A. Downing, A. A. Sokol, C. R. A. Catlow
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 F0 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.
期刊推荐

Critical Reviews in Solid State and Materials Sciences

Journal of Chemical Sciences

Colloid Journal

Herald of the Russian Academy of Sciences

Medicinal Chemistry Research

Journal of Asian Natural Products Research

Polycyclic Aromatic Compounds

Topics in Catalysis

Journal of the Indian Institute of Science

Chinese Journal of Chemistry
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Physical Chemistry Chemical Physics

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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