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

The activation of carbon dioxide (CO 2 ) 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 CO 2 is easily adsorbed by AC or MAC (M: Cu, Co, Ni). The results also showed that the process of adsorbing CO 2 does not involve a transition state, and that NiAC and CoAC are the most effective of the MAC catalysts at adsorbing CO 2 . Adsorption on NiAC led to the strongest activation of the C–O bond, while adsorption on CuAC led to the weakest activation. Graphical Abstract Models of CO 2 activation on: a )- activated carbon; b )- metal supported activated carbon (M-AC), where M: Co, Cu, Ni