Alkali metal induced effects on coadsorbed carbon monoxide on Co(0001): A density functional theory study

作者：Ma, S. H.^*; Jiao, Z. Y.; Zhang, X. Z.; Dai, X. Q.

来源：Computational and Theoretical Chemistry, 2013, 1009: 55-59.

DOI：10.1016/j.comptc.2012.12.028

• Carbon monoxide
• Alkali metal
• Coadsorption
• Density functional theory method

The coadsorption of CO on alkali metal (AM = Li, Na and K) precovered-Co(0 0 0 1) are studied by density functional theory. Calculations indicate that the presence of AM atom strongly enhances the stabilization of CO with substrate surface, lowers the surface potential around CO molecule and weakens C-O bond. These findings are compared with the increasing coverage of CO and it is demonstrated that CO adsorption is affected by a short-range AM-CO electrostatic attraction interaction at a short distance (less than 3 angstrom), particularly an ionic bonding trend between AM(delta+) and O delta- attraction in a p(2 x 2)-(AM + 2CO) overlayer.

• 出版日期2013-4-1
• 单位河南师范大学