CO adsorption on Pd(111) at 0.5ML: A first principles study

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• 作者：Zahra Hooshmand ; Duy Le ; ^{Duy.Le@ucf.edu} ; Talat S. Rahman ; ^{Talat.Rahman@ucf.edu}
• 关键词：Density functional theory ; c(4× ; 2) ; CO adsorption ; Pd(111) ; Overlayer formation
• 刊名：Surface Science
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：655
• 期：Complete
• 页码：7-11
• 全文大小：1586 K
• 卷排序：655

文摘

Ab initio methods were used to study c(4×2) CO overlayer at ½ML coverage on Pd(111). Two overlayer structures were identified, one of which has not been proposed before. CO does not bind at bridge site, settling one of the on-going debates.