title: Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon.
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. Graphical Abstract Models of CO2 activation on: a)- activated carbon; b)- metal supported activated carbon (M-AC), where M: Co, Cu, Ni.
authors.affiliation: Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Str., Cau Giay, Hanoi, Vietnam. hann@hnue.edu.vn.
authors.forename: Nguyen Ngoc
authors.initials: NN
authors.lastname: Ha
authors.affiliation: Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Str., Cau Giay, Hanoi, Vietnam.
authors.forename: Nguyen Thi Thu
authors.initials: NT
authors.lastname: Ha
authors.affiliation: Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Str., Cau Giay, Hanoi, Vietnam.
authors.forename: Le
authors.initials: L
authors.lastname: Van Khu
authors.affiliation: Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Str., Cau Giay, Hanoi, Vietnam.
authors.forename: Le Minh
authors.initials: le M
authors.lastname: Cam
keywords: Activated carbon; Activation; Adsorption; CI-NEB; Carbon dioxide; DFT; GCMC; MD; XANES