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

doi:10.1088/1674-1056/20/7/077103

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

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)

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/Abstract

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)

朱峰, 董珊, 承刚. MgO-decorated carbon nanotubes for CO₂ adsorption: first principles calculations[J]. 中国物理B, 2011, 20(7): 77103-077103.

Zhu Feng(朱峰), Dong Shan(董珊), and Cheng Gang(承刚). MgO-decorated carbon nanotubes for CO₂ adsorption: first principles calculations[J]. Chin. Phys. B, 2011, 20(7): 77103-077103.

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

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

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