Ab initio study of CNT NO2 gas sensor

被引：653

作者：

Peng, S ^{[1
]}

Cho, KJ

Qi, PF

Dai, HJ

机构：

[1] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA

[2] Stanford Univ, Dept Chem, Stanford, CA 94305 USA

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 387卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.02.026

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：

NO2 gas adsorption, diffusion, and reaction oil a single walled carbon nanotube (SWNT) surface are studied using ab initio simulations. The small diffusion barriers of NO2 on SWNT surface suggest that NO2 molecules can produce NO and NO3 through chemical reactions. From the estimation of diffusion barriers and binding energies of NO2, NO, and NO3 on a SWNT surface, we show that NO3 is the most likely long-lived species on SWNT. This finding enables us to explain why the experimental recovery times of NO2 gas sensors have been measured to be as long as 12 h. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：271 / 276

页数：6

共 13 条

[11] Chemistry of NO2 on CeO2 and MgO:: Experimental and theoretical studies on the formation of NO3 [J].