Adsorption energies of molecular oxygen on Au clusters

作者：Ding XL; Li ZY; Yang JL^*; Hou JG; Zhu QS

来源：Journal of Chemical Physics, 2004, 120(20): 9594-9600.

DOI：10.1063/1.1665323

The adsorption properties of O-2 molecules on anionic, cationic, and neutral Au-n clusters (n=1-6) are studied using the density functional theory (DFT) with the generalized gradient approximation (GGA), and with the hybrid functional. The results show that the GGA calculations with the PW91 functional systemically overestimate the adsorption energy by 0.2-0.4 eV than the DFT ones with the hybrid functional, resulting in the failure of GGA with the PW91 functional for predicting the adsorption behavior of molecular oxygen on Au clusters. Our DFT calculations with the hybrid functional give the same adsorption behavior of molecular oxygen on Au cluster anions and cations as the experimental measurements. For the neutral Au clusters, the hybrid DFT predicts that only Au-3 and Au-5 clusters can adsorb one O-2 molecule.

• 出版日期2004-5-22
• 单位中国科学技术大学