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

Abstract The adsorption of carbon dioxide (CO 2 ) 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 CO 2 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 CO 2 as compare to the systems comprising Fe and Co. Over the studied catalytic samples, the differences in activation of CO 2 by different metal active sites resulted in the formation of a number of products in CO 2 hydrogenation.