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Chin. Phys. B, 2011, Vol. 20(7): 077103    DOI: 10.1088/1674-1056/20/7/077103

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
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.
Keywords:  carbon nanotube      CO2 adsorption      first principles calculations  
Received:  27 December 2010      Revised:  25 January 2011      Accepted manuscript online: 
PACS:  71.15.Nc (Total energy and cohesive energy calculations)  
  81.07.De (Nanotubes)  
  68.43.Bc (Ab initio calculations of adsorbate structure and reactions)  
  73.22.-f (Electronic structure of nanoscale materials and related systems)  

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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