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

The adsorption of carbon dioxide (CO2) on the catalytic systems comprising a transition metal (Fe, Co, Ni) on a single walled carbon nanotube (CNT) has been investigated using a combination of density functional theory (DFT) and a climbing image nudged elastic band (CI-NEB) method. The obtained results indicate that CO2 can be easily adsorbed by Me-n-CNT (Me = Fe, Co, Ni; n =1, 2), and the adsorption process of carbon dioxide does not involve a transition state. The results have also shown that the catalytic systems containing Ni are more effective at adsorbing CO2 as compare to the systems comprising Fe and Co. Over the studied catalytic samples, the differences in activation of CO2 by different metal active sites resulted in the formation of a number of products in CO2 hydrogenation. (C) 2016 Elsevier B.V. All rights reserved.