A theoretical study of carbon dioxide adsorption and activation on metal-doped (Fe, Co, Ni) carbon nanotube

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• 作者：Thi Thu Ha Nguyen ; Van Khu Le ; Cam Le Minh ; Ngoc Ha Nguyen ; ^{hann@hnue.edu.vn}
• 关键词：Adsorption ; Activation ; Carbon dioxide ; CNT ; DFT ; CI-NEB
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：15 January 2017
• 年：2017
• 卷：1100
• 期：Complete
• 页码：46-51
• 全文大小：1088 K
• 卷排序：1100

文摘

CO2 is chemically adsorbed on the metal (Fe, Co, Ni) - doped carbon nanotubes. Nickel-containing catalysts are the most effective at adsorbing CO2. The distribution of metal sites is important in the selectivity of CO2 hydrogenation.