Computational evaluation of sub-nanometer cluster activity of singly exposed copper atom with various coordinative environment in catalytic CO₂ transformation

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• 作者：Ramasamy Shanmugam^a ; ^d ; Arunachalam Thamaraichelvan^b ; Tharumeya Kuppusamy Ganesan^c ; Balasubramanian Viswanathan^d ; ^{bvnathan@iitm.ac.in}
• 关键词：Cluster ; Copper ; Carbon dioxide ; Carbon monoxide and DFT
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：28 February 2017
• 年：2017
• 卷：396
• 期：Complete
• 页码：444-454
• 全文大小：3720 K
• 卷排序：396

文摘

On interaction with adsorbate CO2, the adsorbent changes its configuration around the metal. Electron transfer is faster in low coordinative environment of Cu. CO formation is more favorable on Cu sites with even coordination number. Cu at coordination number two has a over potential of −0.35 V.