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

• 来源期刊: 中国物理B(英文版)
• 学科: 地球科学
• 关键词: 二氧化碳分子 第一原理计算 碳纳米管 碳吸附 装饰 镁 全球温室效应 温室气体
• 年，卷（期）: 2011,（7）
• 页码范围: 077103.1-077103.5
• 页数: 1页
• 分类号: X511
• 语种: 英文
• DOI: 10.1088/1674-1056/20/7/077103

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 CO 2 adsorption is investigated through first principles calculations.The results show that the MgO-decorated carbon nanotubes can adsorb CO 2 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 CO 2 molecule,while the corresponding values f...