Calculations of hydrogen chemisorption energies on optimized copper clusters

All-electron relativistic calculations on hydrogen atom adsorption onto small copper clusters

“…From Table 2 and Fig. 1, we can easily find that the Cu-Cu bond-length and Cu-H bond-length for the lowest energy geometries of Cu n H (n = 1-13) clusters of our work are significantly shorter than those of previous work [13]. This discrepancy can be explained in terms of the scalar relativistic effect.…”

“…It is inferred that the CuCu bond is strengthened after adsorption and the Cu-H bond of odd-numbered Cu n H clusters is relatively stronger than that of adjacent even-numbered Cu n H clusters. Triguero et al [13] have studied the Cu n H (n = 2-9) clusters by using both all-electron and one-electron effective core potential methods. From Table 2 and Fig.…”

“…Therefore, studies on the adsorption behavior of Ag and Cu clusters can provide important information to better understand the catalytic processes of Ag-and Cu-based nanocatalysis. In fact, there are some studies on the adsorption behavior of H, H 2 , O 2 , NO and CO onto small Cu clusters experimentally and theoretically [13][14][15][16][17][18][19][20]. By using both all-electron and one-electron effective core potential methods, Triguero et al [13] have studied the hydrogen adsorption on geometry optimized copper clusters with up to nine copper atoms and find that the adsorption energies on the odd-numbered clusters are of the order of 20 kcal/mol higher than that on the evennumbered clusters.…”

“…In fact, there are some studies on the adsorption behavior of H, H 2 , O 2 , NO and CO onto small Cu clusters experimentally and theoretically [13][14][15][16][17][18][19][20]. By using both all-electron and one-electron effective core potential methods, Triguero et al [13] have studied the hydrogen adsorption on geometry optimized copper clusters with up to nine copper atoms and find that the adsorption energies on the odd-numbered clusters are of the order of 20 kcal/mol higher than that on the evennumbered clusters. Guvelioglu et al [15] have systematically studied the structural evolution of small copper clusters up to 15 atoms and the dissociative adsorption of H 2 onto the minimum energy copper clusters by using the density functional theory.…”

“…Although there are some studies on the adsorption behavior of small copper clusters, most of these works are focused on the interaction between small molecules (such as H 2 , O 2 , NO and CO) and copper clusters [14][15][16][17][18][19][20], few are available to show the adsorption behavior of hydrogen atom onto small copper clusters [13]. Furthermore, no available study can be found to consider the influence of scalar relativistic effects on the adsorption behavior of small copper clusters.…”