A first-principles study of oxygen adsorption on Ir(111) surface

• Published in: Applied surface science Vol. 389; pp. 211 - 215
• Main Authors: Gao, Hengjiao, Xiong, Yuqing, Liu, Xiaoli, Zhao, Dongcai, Feng, Yudong, Wang, Lanxi, Wang, Jinxiao
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.12.2016
• Subjects: Adsorption; Adsorption energy; Density of state; First principles; Orbital charge distribution; 68.47.De; First principles; Adsorption energy; 68.43.Mn; Adsorption; 73.20.At; 31.15.Ew; Orbital charge distribution; Density of state

•Adsorption of oxygen on Ir(111) surface was studied by density functional theory.•The most stable adsorption site was determined by adsorption energy calculation.•Adsorption of oxygen at bridge and top site on Ir surface was the most stable ones.•Interaction of O 2p and Ir 5d orbits is relatively s...