The OH- and OH adsorption structures on Au55 and Au13 nanoparticles surfaces are analyzed using density functional theory. The most stable OH- adsorption site of Au55 and Au13 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 interactions 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.
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry