中国物理B ›› 2011, Vol. 20 ›› Issue (7): 77103-077103.doi: 10.1088/1674-1056/20/7/077103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

MgO-decorated carbon nanotubes for CO2 adsorption: first principles calculations

朱峰, 董珊, 承刚   

  1. State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China
  • 收稿日期:2010-12-27 修回日期:2011-01-25 出版日期:2011-07-15 发布日期:2011-07-15

MgO-decorated carbon nanotubes for CO2 adsorption: first principles calculations

Zhu Feng(朱峰), Dong Shan(董珊), and Cheng Gang(承刚)   

  1. State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China
  • Received:2010-12-27 Revised:2011-01-25 Online:2011-07-15 Published:2011-07-15

摘要: 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.

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.

Key words: carbon nanotube, CO2 adsorption, first principles calculations

中图分类号:  (Total energy and cohesive energy calculations)

  • 71.15.Nc
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)