First-Principles Calculation of OH-/OH Adsorption on Gold Nanoparticles

摘要

The OH-and OH adsorption structures on Au-55 and Au-13 nanoparticles surfaces are analyzed using density functional theory. The most stable OH-adsorption site of Au-55 and Au-13 nanoparticles is found to be the vertex top site followed by the (111)-(100) edge bridge site. On the contrary, the stability order of OH adsorption is opposite to that of OH-. The adsorption of OH-is calculated to be weaker than that of OH, which shows different charge transfer and inter-actions with gold surface. Coadsorption on nanoparticles is studied to find that multiple OH- species prefer the most stable sites of single OH- adsorption. The hydrogen bonding between adsorbed OH- on gold surface is a key factor in stabilizing the adsorbates on the Au surface. (C) 2015 Wiley Periodicals, Inc.