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

被引：13

作者：

Feng, Zhu ^{[1
]}

Shan, Dong ^{[1
]}

Gang, Cheng ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China

来源：

CHINESE PHYSICS B | 2011年 / 20卷 / 07期

基金：

中国国家自然科学基金;

关键词：

carbon nanotube; CO2; adsorption; first principles calculations; METAL-ORGANIC FRAMEWORKS; ROOM-TEMPERATURE; DIOXIDE;

D O I：

10.1088/1674-1056/20/7/077103

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

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 O-2 and N-2 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 O-2 and N-2 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.

引用

页数：5

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