Ab initio MO calculations were carried out using the density functional method for the reaction intermediate of methanol synthesis by CO2 hydrogenation
2002
Key concepts
Scholarcy highlights
- Ab initio MO calculations were carried out using the density functional method for the reaction intermediate of methanol synthesis by CO2 hydrogenation
- The energy change of the bridging-formate due to changing the Cu-Cu interatomic distance showed that the formate intermediate was formed at the neighboring Cu atoms and no significant difference was found in the stability of the copper crystal surface
- The stability of the formate and the formaldehyde intermediates increased as the total charge increased
- The stability of the methoxy species was almost constant between a total charge of 0 to + 0.4
- The calculation of the total atomic charge distributions on CuCuO and CuZnO clusters showed that the cationic copper was located only on the boundary of Cu and the oxide
- The number of active sites increased as much as the degree of dispersion of Cu and the oxide, and a high-performance catalyst is expected to be designed in such a manner
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