TY - GEN
T1 - First-principles simulations of the initial corrosion-process of iron surface
AU - Nunomura, Norio
AU - Sunada, Satoshi
PY - 2013
Y1 - 2013
N2 - We present a theoretical study of the initial corrosion process of iron surface. First-principles calculations based on density functional theory (DFT) have been used to clarify the origin of the interaction between oxygen and water molecules on iron surfaces. In the calculated stable structure, we found that OH species and oxygen atom are adsorbed at the bridge and hollow site, respectively. Moreover, from the density-of-states (DOS) analysis, it was found that the contribution by the hybridization of Fe 3 d and O 2p orbital was sensitive for the change around the Fermi energy.
AB - We present a theoretical study of the initial corrosion process of iron surface. First-principles calculations based on density functional theory (DFT) have been used to clarify the origin of the interaction between oxygen and water molecules on iron surfaces. In the calculated stable structure, we found that OH species and oxygen atom are adsorbed at the bridge and hollow site, respectively. Moreover, from the density-of-states (DOS) analysis, it was found that the contribution by the hybridization of Fe 3 d and O 2p orbital was sensitive for the change around the Fermi energy.
KW - Computer simulations
KW - Density functional theory
KW - Iron surface corrosion
UR - http://www.scopus.com/inward/record.url?scp=84904002280&partnerID=8YFLogxK
U2 - 10.1007/978-3-319-48764-9_347
DO - 10.1007/978-3-319-48764-9_347
M3 - 会議への寄与
AN - SCOPUS:84904002280
SN - 9781632660008
T3 - 8th Pacific Rim International Congress on Advanced Materials and Processing 2013, PRICM 8
SP - 2809
EP - 2814
BT - 8th Pacific Rim International Congress on Advanced Materials and Processing 2013, PRICM 8
PB - John Wiley and Sons Inc.
T2 - 8th Pacific Rim International Congress on Advanced Materials and Processing 2013, PRICM 8
Y2 - 4 August 2013 through 9 August 2013
ER -