Adsorption mechanism of chlorides on carbon nanotubes based on first-principles calculations

被引：17

作者：

Liu, Weihui ^{[1
,2
]}

Xu, Shunfu ^{[3
]}

Zhao, Xinghua ^{[1
,2
]}

Yuan, Guang ^{[1
,4
]}

Mimura, Hidenori ^{[4
]}

机构：

[1] Ocean Univ China, Dept Phys, Qingdao 266100, Peoples R China

[2] Shandong Univ Sci & Technol, Dept Phys, Qingdao 266590, Peoples R China

[3] Weifang Univ Sci & Technol, Inst Architecture & Engn, Weifang 262700, Peoples R China

[4] Shizuoka Univ, Elect Res Inst, Hamamatsu, Shizuoka 4328011, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 580卷

基金：

中国国家自然科学基金;

关键词：

METAL ADSORPTION; ALKALI-METAL;

D O I：

10.1016/j.cplett.2013.06.061

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

The direct adsorption mechanism of chlorides (LiCl, NaCl, KCl, CsCl, MgCl2, CaCl2, SrCl2 and BaCl2) on carbon nanotubes (CNTs) was investigated with first-principles calculations. The dipole moment, the adsorption energy and the Coulomb interaction energy were calculated. The value of the adsorption energy ranges from 0.2 to 0.6 eV. Considering the structure change of chlorides before and after adsorption, we find that the adsorption energy, just as the Coulomb energy, is proportional to the ratio of chloride's dipole moment to the square of adsorption distance. So, we conclude that the direct adsorption of chlorides on CNTs occurs mainly through long-range electrostatic interactions. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：94 / 98

页数：5

共 29 条

[1]

Calcium-Based Functionalization of Carbon Materials for CO2 Capture: A First-Principles Computational Study [J].