Theoretical study on polyaniline gas sensors: Examinations of response mechanism for alcohol

被引：30
作者：
Liu, Sha-Sha [1 ]
Bian, Li-Jun [1 ]
Luan, Feng [1 ]
Sun, Meng-Tao [2 ]
Liu, Xiao-Xia [1 ]
机构：
[1] Northeastern Univ, Dept Chem, Shenyang 110819, Peoples R China
[2] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China
来源：
SYNTHETIC METALS | 2012年 / 162卷 / 9-10期
基金：
中国国家自然科学基金;
关键词：
Polyaniline; Gas response; Alcohols; Density functional theory; CAPPED ANILINE TRIMERS; CONDUCTING POLYMERS; AB-INITIO; ION; OLIGOANILINES; EMERALDINE; POLYSTYRENE; NANOFIBERS; BASE; DFT;
D O I：
10.1016/j.synthmet.2012.03.015
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Geometry optimization was conducted on a series of emeraldine salt (ES) oligoanilines (2x + 2)-ES+ (x = 0, 1, 2, 3), alcohols and complexes composed of oligoanilines and alcohols by density functional theory (DFT) method at UB3LYP/6-31g (d) level. Electronic properties of complexes composed by (2x + 2)-ES+ oligoanilines with methanol, ethanol, propanol and isopropanol were investigated at higher level UB3LYP/6-311++g (d, p) to model the response of polyaniline (PANI) to alcohols. Influences of oligoaniline chain length and alcohols on the binding properties of the complexes were discussed based on the calculated results. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：862 / 867
页数：6
相关论文
共 51 条
  • [1] On the molecular properties of polyaniline: A comprehensive theoretical study
    Aleman, Carlos
    Ferreira, Carlos A.
    Torras, Juan
    Meneguzzi, Alvaro
    Canales, Manel
    Rodrigues, Marco A. S.
    Casanovas, Jordi
    [J]. POLYMER, 2008, 49 (23) : 5169 - 5176
  • [2] Electrochemical preparation of polypyrrole colloids using a flow cell
    Barisci, JN
    Mansouri, J
    Spinks, GM
    Wallace, GG
    Kim, CY
    Kim, DY
    Kim, JY
    [J]. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 1997, 126 (2-3) : 129 - 135
  • [3] Electronic structure of emeraldine and pernigraniline base: a joint theoretical and experimental study
    Barta, P
    Kugler, T
    Salaneck, WR
    Monkman, AP
    Libert, J
    Lazzaroni, R
    Bredas, JL
    [J]. SYNTHETIC METALS, 1998, 93 (02) : 83 - 87
  • [4] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
    BECKE, AD
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
  • [5] Immobilization of molybdenum oxide in polyaniline and electrocatalytic properties of the composite modified electrode
    Bian, Li-Jun
    Zhang, Jiang-Hua
    Qi, Ji
    Liu, Xiao-Xia
    Dermot, Diamond
    Lau, King-Tong
    [J]. SENSORS AND ACTUATORS B-CHEMICAL, 2010, 147 (01): : 73 - 77
  • [6] Vibrational analysis of polyaniline: A model compound approach
    Boyer, MI
    Quillard, S
    Rebourt, E
    Louarn, G
    Buisson, JP
    Monkman, A
    Lefrant, S
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (38): : 7382 - 7392
  • [7] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS
    BOYS, SF
    BERNARDI, F
    [J]. MOLECULAR PHYSICS, 1970, 19 (04) : 553 - &
  • [8] THEORETICAL-STUDIES OF THE ALUMINUM EMERALDINE INTERFACE
    CALDERONE, A
    LAZZARONI, R
    BREDAS, JL
    [J]. PHYSICAL REVIEW B, 1994, 49 (20) : 14418 - 14426
  • [9] Theoretical investigation of the proton effect on electropolymerization of aniline
    Can, M
    Pekmez, NÖ
    Yildiz, A
    [J]. POLYMER, 2003, 44 (08) : 2585 - 2588
  • [10] CARPENTER JE, 1988, J MOL STRUC-THEOCHEM, V46, P41, DOI 10.1016/0166-1280(88)80248-3
123456