Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2864-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2864-1 | ||
| 245 | 0 | 0 | |a Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon |h [Elektronische Daten] |c [Nguyen Ha, Nguyen Ha, Le Van Khu, Le Cam] |
| 520 | 3 | |a 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 | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Activation |2 nationallicence | |
| 690 | 7 | |a Adsorption |2 nationallicence | |
| 690 | 7 | |a Carbon dioxide |2 nationallicence | |
| 690 | 7 | |a Activated carbon |2 nationallicence | |
| 690 | 7 | |a DFT |2 nationallicence | |
| 690 | 7 | |a GCMC |2 nationallicence | |
| 690 | 7 | |a MD |2 nationallicence | |
| 690 | 7 | |a CI-NEB |2 nationallicence | |
| 690 | 7 | |a XANES |2 nationallicence | |
| 700 | 1 | |a Ha |D Nguyen |u Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Str., Cau Giay, Hanoi, Vietnam |4 aut | |
| 700 | 1 | |a Van Khu |D Le |u Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Str., Cau Giay, Hanoi, Vietnam |4 aut | |
| 700 | 1 | |a Cam |D Le |u Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Str., Cau Giay, Hanoi, Vietnam |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-9 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2864-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2864-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ha |D Nguyen |u Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Str., Cau Giay, Hanoi, Vietnam |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Van Khu |D Le |u Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Str., Cau Giay, Hanoi, Vietnam |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Cam |D Le |u Faculty of Chemistry, Hanoi National University of Education, 136 Xuan Thuy Str., Cau Giay, Hanoi, Vietnam |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-9 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | ||