Adsorption sensitivity of Pd-doped SWCNTs to small gas molecules

被引：73
作者：
Zhou, Xin [1 ]
Tian, Wei Quan [1 ]
Wang, Xiao-Lin [1 ]
机构：
[1] Harbin Inst Technol, Acad Fundamental & Interdisciplinary Sci, Inst Theoret & Simulat Chem, State Key Lab Urban Water Resource & Environm, Harbin 150008, Peoples R China
来源：
SENSORS AND ACTUATORS B-CHEMICAL | 2010年 / 151卷 / 01期
基金：
高等学校博士学科点专项科研基金;
关键词：
Pd-doped SWCNT; Gas sensor; Charge transfer; Adsorption; CARBON NANOTUBES; AB-INITIO; SENSORS; METHANE; ATOMS; SO2;
D O I：
10.1016/j.snb.2010.09.054
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
The adsorption of three types of gas molecules (SO2, CH3OH, and CH4) on to Pd-doped (5,5) single-walled carbon nanotubes (Pd-SWCNTs) has been investigated within density functional theory. The Pd-SWCNTs can be utilized as good sensors for the three types of small molecules due to strong binding energy and large electron charge transfer between the Pd-SWCNTs and these small molecules. The adsorption features of the three types of molecules are all different from one another. The adsorption of SO2 and CH3OH on to the Pd-SWCNTs is attributed to chemical adsorption and physical adsorption, respectively, while the interaction between CH4 and the Pd-SWCNT is electrostatic interaction and a bound complex of (Pd-SWCNT)-(CH4)(+) forms due to charge transfer between them. Density of states and molecular orbital of the Pd-SWCNT and M-Pd-SWCNT (M = SO2, CH3OH, and CH4) were analyzed to interpret the changes in electronic structure, conductivity, and binding energy upon adsorption. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：56 / 64
页数：9
相关论文
共 48 条
[1]   Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters:: The mPW and mPW1PW models [J].
Adamo, C ;
Barone, V .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (02) :664-675
[2]  
[Anonymous], 1995, NBO VERSION 3 1
[3]   Subband population in a single-wall carbon nanotube diode [J].
Antonov, RD ;
Johnson, AT .
PHYSICAL REVIEW LETTERS, 1999, 83 (16) :3274-3276
[4]   Molecular electronics with carbon nanotubes [J].
Avouris, P .
ACCOUNTS OF CHEMICAL RESEARCH, 2002, 35 (12) :1026-1034
[5]   MECHANISMS FOR THE REACTIONS BETWEEN METHANE AND THE NEUTRAL TRANSITION-METAL ATOMS FROM YTTRIUM TO PALLADIUM [J].
BLOMBERG, MRA ;
SIEGBAHN, PEM ;
SVENSSON, M .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (15) :6095-6102
[6]   DFWM measurements of third-order susceptibility of single-wall carbon nanotubes grown without catalyst [J].
Botti, S ;
Ciardi, R ;
De Dominicis, L ;
Asilyan, LS ;
Fantoni, R ;
Marolo, T .
CHEMICAL PHYSICS LETTERS, 2003, 378 (1-2) :117-121
[7]   Carbon nanotube-based ethanol sensors [J].
Brahim, Sean ;
Colbern, Steve ;
Gump, Robert ;
Moser, Alex ;
Grigorian, Leonid .
NANOTECHNOLOGY, 2009, 20 (23)
[8]   Fully sealed, high-brightness carbon-nanotube field-emission display [J].
Choi, WB ;
Chung, DS ;
Kang, JH ;
Kim, HY ;
Jin, YW ;
Han, IT ;
Lee, YH ;
Jung, JE ;
Lee, NS ;
Park, GS ;
Kim, JM .
APPLIED PHYSICS LETTERS, 1999, 75 (20) :3129-3131
[9]   Carbon-nanotube-based resonant-circuit sensor for ammonia [J].
Chopra, S ;
Pham, A ;
Gaillard, J ;
Parker, A ;
Rao, AM .
APPLIED PHYSICS LETTERS, 2002, 80 (24) :4632-4634
[10]   Selective detection of SO2 at room temperature based on organoplatinum functionalized single-walled carbon nanotube field effect transistors [J].
Cid, Cristina C. ;
Jimenez-Cadena, Giselle ;
Riu, Jordi ;
Maroto, Alicia ;
Xavier Rius, F. ;
Batema, Guido D. ;
van Koten, Gerard .
SENSORS AND ACTUATORS B-CHEMICAL, 2009, 141 (01) :97-103
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