Gc. Wang et al., Investigation of the active sites of CO2 hydrogenation to methanol over a Cu-based catalyst by the UBI-QEP approach, SURF SCI, 465(1-2), 2000, pp. 51-58
Activation energies of elementary reactions in the methanol synthesis from
CO2/H-2 over clean and oxygen-modified Cu (100) surfaces have been calculat
ed using the Unity Bond Index-Quadratic Exponental Potential approach. By c
omparison of the energies at different coverages of oxygen, it was found th
at there is a volcano-shaped relation between the coverage of oxygen on the
Cu (100) surface and the reaction activity, suggesting that a ratio of Cu/Cu-o species on the surface controls the catalytic activity. (C) 2000 Else
vier Science B.V. All rights reserved.