Size effect on the adsorption and dissociation of CO₂ on Co nanoclusters

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• 作者：Haiyan Yu^a ; Dapeng Cao^a ; Adrian Fisher^a ; Roy L. Johnston^b ; Daojian Cheng^a ; ^{chengdj@mail.buct.edu.cn}
• 关键词：Adsorption and dissociation of CO2 ; Size effect ; Co nanocluster ; DFT calculations
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：28 February 2017
• 年：2017
• 卷：396
• 期：Complete
• 页码：539-546
• 全文大小：2077 K
• 卷排序：396

文摘

Co13, Co38 and Co55 nanoclusters were predicted as the high-symmetry structures. CO2 dissociation on the size-selected Co13, Co38 and Co55 nanoclusters was studied. Co55 nanocluster possesses the highest activity relevant to CO2 dissociation. A non-monotonous behavior of the dissociation barrier of CO2 with the size was found.