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Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon

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Abstract

The activation of carbon dioxide (CO2) by catalytic systems comprising a transition metal (Co, Cu,Ni) on an activated carbon (AC) support was investigated using a combination of different theoretical calculation methods: Monte Carlo simulation, DFT and DFT-D, molecular dynamics (MD), and a climbing image nudged elastic band (CI-NEB) method. The results obtained indicate that CO2 is easily adsorbed by AC or MAC (M: Cu, Co, Ni). The results also showed that the process of adsorbing CO2 does not involve a transition state, and that NiAC and CoAC are the most effective of the MAC catalysts at adsorbing CO2. Adsorption on NiAC led to the strongest activation of the C–O bond, while adsorption on CuAC led to the weakest activation.

Models of CO2 activation on: a)- activated carbon; b)- metal supported activated carbon (M-AC), where M: Co, Cu, Ni

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Acknowledgments

This work was supported by the Vietnam Ministry of Education and Training, project number B2013-17-38.

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  1. Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Str., Cau Giay, Hanoi, Vietnam

    Nguyen Ngoc Ha, Nguyen Thi Thu Ha, Le Van Khu & Le Minh Cam

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  1. Nguyen Ngoc Ha
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Correspondence to Nguyen Ngoc Ha.

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Ha, N.N., Ha, N.T.T., Van Khu, L. et al. Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon. J Mol Model 21, 322 (2015). https://doi.org/10.1007/s00894-015-2864-1

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