A first-principles study of oxygen adsorption on Ir(111) surface
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- 作者：Hengjiao Gao gaohengjiao@163.com" class="auth_mail" title="E-mail the corresponding author ; Yuqing Xiong ; xiongyq@hotmail.com" class="auth_mail" title="E-mail the corresponding author ; Xiaoli Liu shantianzi@126.com" class="auth_mail" title="E-mail the corresponding author ; Dongcai Zhao zhaodongc@163.com" class="auth_mail" title="E-mail the corresponding author ; Yudong Feng yudong_feng@sina.com" class="auth_mail" title="E-mail the corresponding author ; Lanxi Wang wanglanxi@live.com" class="auth_mail" title="E-mail the corresponding author ; Jinxiao Wang coldwind716@gmail.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：31.15.Ew ; 68.43.Mn ; 68.47.De ; 73.20.At
- 刊名：Applied Surface Science
- 出版年：2016
- 出版时间：15 December 2016
- 年：2016
- 卷：389
- 期：Complete
- 页码：211-215
- 全文大小：814 K
文摘
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Adsorption of oxygen on Ir(111) surface was studied by density functional theory.
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The most stable adsorption site was determined by adsorption energy calculation.
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Adsorption of oxygen at bridge and top site on Ir surface was the most stable ones.
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Interaction of O 2p and Ir 5d orbits is relatively strong and formed hybridization.