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MgO-decorated carbon nanotubes for CO2 adsorption: first principles calculations |
| Zhu Feng(朱峰)†, Dong Shan(董珊), and Cheng Gang(承刚) |
| State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China |
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Abstract The global greenhouse effect makes it urgent to deal with the increasing greenhouse gases. In this paper the performance of MgO-decorated carbon nanotubes for CO2 adsorption is investigated through first principles calculations. The results show that the MgO-decorated carbon nanotubes can adsorb CO2 well and are relatively insensitive to O2 and N2 at the same time. The binding energy arrives at 1.18 eV for the single-MgO-decorated carbon nanotube adsorbing one CO2 molecule, while the corresponding values for O2 and N2 are 0.55 eV and 0.06 eV, respectively. In addition, multi-molecule adsorption is also proved to be very satisfactory. These results indicate that MgO-decorated carbon nanotubes have great potential applications in industrial and environmental processes.
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Received: 27 December 2010
Revised: 25 January 2011
Accepted manuscript online:
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PACS:
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71.15.Nc
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(Total energy and cohesive energy calculations)
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81.07.De
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(Nanotubes)
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68.43.Bc
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(Ab initio calculations of adsorbate structure and reactions)
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73.22.-f
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(Electronic structure of nanoscale materials and related systems)
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Cite this article:
Zhu Feng(朱峰), Dong Shan(董珊), and Cheng Gang(承刚) MgO-decorated carbon nanotubes for CO2 adsorption: first principles calculations 2011 Chin. Phys. B 20 077103
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