摘要

Density functional theory was employed to investigate the CO dissociation energy over MoP (001) surface. CO dissociation over MoP (001) plane was found unfavourable in comparison to the molecular adsorption of CO. The dissociation activation energy is 385.3 kJ/mol which is much higher than the adsorption energy of CO molecule, -212.30 kJ/mol. The CO adsorption process did not alter the d orbital DOS structure. A significant electronic contribution from the phosphorus ligand underneath the surface layer was observed.

  • 出版日期2013