Size-dependent deformation and adsorption behavior of carbon monoxide, hydrogen, and carbon on pyramidal copper clusters

作者：Liu W; Zhao Y H; Lavernia E J^*; Jiang Q

来源：Journal of Physical Chemistry C, 2008, 112(20): 7672-7677.

DOI：10.1021/jp800441w

Density functional calculations are implemented to study the interaction of CO, H, and C with a sequential growth of Cu clusters with a special structure (5 <= n <= 140, where n is the number of atoms). The cohesive energy E-c and average bond length d(ave) of the relaxed Cu clusters increase monotonically as the layer number of the clusters I increases. The adsorption energy E-ad values have a sequence of C/Cu < H/Cu < CO/Cu (adsorbate/substrate). The E-ad(l) functions are found to be parabola-like for all adsorption systems, with the maximum values at l = 5-6 where d(ave) approximate to 2.56 angstrom, which is approximately equal to the atomic distance of Cu in bulk crystals. The binding strength between the adsorbate and substrate, or -E-ad(l), is inversely proportional to their corresponding bond length d.

• 出版日期2008-5-22
• 单位吉林大学