Theoretical studies of urea adsorption on single wall boron-nitride nanotubes

被引：26

作者：

Chermahini, Alireza Najafi ^{[1
]}

Teimouri, Abbas ^{[2
]}

Farrokhpour, Hossein ^{[1
]}

机构：

[1] Isfahan Univ Technol, Dept Chem, Esfahan 841543111, Iran

[2] Payame Noor Univ, Dept Chem, Tehran 193954697, Iran

来源：

APPLIED SURFACE SCIENCE | 2014年 / 320卷

关键词：

BNNT; Urea; Adsorption; DFT; BN; 1ST-PRINCIPLES; MOLECULES; SUPPORT; CARBON; WATER; CO;

D O I：

10.1016/j.apsusc.2014.09.066

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Surface modification of a boron nitride nanotube (BNNT) with urea molecule was investigated in terms of its energetic, geometric, and electronic properties using B3LYP and PW91 density functionals. In this investigation, various armchair (n,n) nanotubes, where n = 5, 6, 7 have been used. Two different interaction modes, including interaction with outer layer and inner layer of tube were studied. The results indicated that the adsorption of single urea molecule in all of its configurations is observed to be exothermic and physical in nature. Interestingly, the adsorption energy for the most stable configuration of urea was observed when the molecule located inside of the nanotube. Besides, the adsorption of urea on BNNTs changes the conductivity of nanotube. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：231 / 236

页数：6

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