Abstract
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.
| Original language | English |
|---|---|
| Pages (from-to) | 1597-1605 |
| Number of pages | 9 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 115 |
| Issue number | 22 |
| DOIs | |
| Publication status | Published - Nov 1 2015 |
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All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry
Cite this
First-principles calculation of OH-/OH adsorption on gold nanoparticles. / Liu, Shixue; Ishimoto, Takayoshi; Koyama, Michihisa.
In: International Journal of Quantum Chemistry, Vol. 115, No. 22, 01.11.2015, p. 1597-1605.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - First-principles calculation of OH-/OH adsorption on gold nanoparticles
AU - Liu, Shixue
AU - Ishimoto, Takayoshi
AU - Koyama, Michihisa
PY - 2015/11/1
Y1 - 2015/11/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84942296521&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84942296521&partnerID=8YFLogxK
U2 - 10.1002/qua.24989
DO - 10.1002/qua.24989
M3 - Article
AN - SCOPUS:84942296521
VL - 115
SP - 1597
EP - 1605
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 22
ER -