TY - GEN
T1 - First-principles study of chlorine adsorption on clean aluminum surface
AU - Yamashita, Jun
AU - Nunomura, Norio
N1 - Publisher Copyright:
© 2018 Trans Tech Publications, Switzerland.
PY - 2018
Y1 - 2018
N2 - Using density functional theory (DFT) we investigated the adsorption of chlorine atom on aluminum surface in the orientations, (100), (110), and (111). The structural and thermodynamic properties of chlorine atoms adsorbed on the Al(100), Al(110), and Al(111) surface for chlorine coverages of 1/9, 1/4, 1/3, 1/2, 3/4, and 1 monolayer (ML) are calculated. The largest bond strength is observed for a top, fcc, and hcp mixed structure at 3/4 ML coverage on Al(111). Adsorption free energy analysis reveals that the chlorine coverage of 3/4 ML of Al(111) is the most thermodynamically stable over the widest range of chlorine chemical potential and 1 ML of Al(111) is thermodynamically unstable, whereas various chlorine coverages of Al(100) and Al(110) take stable phase for a range of chlorine chemical potential.
AB - Using density functional theory (DFT) we investigated the adsorption of chlorine atom on aluminum surface in the orientations, (100), (110), and (111). The structural and thermodynamic properties of chlorine atoms adsorbed on the Al(100), Al(110), and Al(111) surface for chlorine coverages of 1/9, 1/4, 1/3, 1/2, 3/4, and 1 monolayer (ML) are calculated. The largest bond strength is observed for a top, fcc, and hcp mixed structure at 3/4 ML coverage on Al(111). Adsorption free energy analysis reveals that the chlorine coverage of 3/4 ML of Al(111) is the most thermodynamically stable over the widest range of chlorine chemical potential and 1 ML of Al(111) is thermodynamically unstable, whereas various chlorine coverages of Al(100) and Al(110) take stable phase for a range of chlorine chemical potential.
KW - Corrosion
KW - Density functional theory
KW - Electrochemical structure
KW - Halogen adsorption
UR - http://www.scopus.com/inward/record.url?scp=85064073848&partnerID=8YFLogxK
U2 - 10.4028/www.scientific.net/MSF.941.1796
DO - 10.4028/www.scientific.net/MSF.941.1796
M3 - 会議への寄与
AN - SCOPUS:85064073848
SN - 9783035712087
T3 - Materials Science Forum
SP - 1796
EP - 1801
BT - THERMEC 2018
A2 - Shabadi, R.
A2 - Ionescu, Mihail
A2 - Jeandin, M.
A2 - Richard, C.
A2 - Chandra, Tara
PB - Trans Tech Publications Ltd
T2 - 10th International Conference on Processing and Manufacturing of Advanced Materials, 2018
Y2 - 9 July 2018 through 13 July 2018
ER -