Unraveling the facet-dependent and oxygen vacancy role for ethylene hydrogenation on Co₃O₄ (110) surface: A DFT+U study

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• 作者：Yong-Chao Zhang^a ; ^b ; ¹ ; Lun Pan^a ; ^b ; ¹ ; Jinhui Lu^a ; ^b ; Jiajia Song^a ; ^b ; Zheng Li^a ; ^b ; Xiangwen Zhang^a ; ^b ; Li Wang^a ; ^b ; Ji-Jun Zou^a ; ^b ; ^{jj_zou@tju.edu.cn}
• 关键词：Ethylene hydrogenation ; Oxygen vacancy ; Co3O4 ; Facet ; Density functional theory
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：15 April 2017
• 年：2017
• 卷：401
• 期：Complete
• 页码：241-247
• 全文大小：2209 K
• 卷排序：401

文摘

The mechanism of ethylene hydrogenation on perfect and oxygen defective Co3O4(110) is investigated by using DFT + U. Oxygen vacancy promotes ethylene hydrogenation thermodynamically and kinetically. The Co3O4 (110) facet is more active than the (111) one for ethylene hydrogenation.