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author:

Zou, Xiu-Juan (Zou, Xiu-Juan.) [1] | Ding, Kai Ning (Ding, Kai Ning.) [2] (Scholars:丁开宁) | Zhang, Yong Fan (Zhang, Yong Fan.) [3] (Scholars:章永凡) | Li, Jun Qian (Li, Jun Qian.) [4]

Indexed by:

EI Scopus SCIE

Abstract:

The adsorption and decomposition of acetonitrile on the TiO2 (110) surface have been investigated with first principles calculations. Our results reveal that both C N and C-C bonds of acetonitrile become weakened after adsorption. Acetonitrile behaves as an electron donor, and electrons transfer from acetonitrile to substrate is obvious. The reaction mechanism of further decomposition of acetonitrile on TiO2 (110) surface is also investigated, and the result shows that acetonitrile can decompose into CH3 and CN fragments and form OCH3 and NCO groups on the TiO2 (110) surface, which consists with the experimental results. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 915-922, 2011

Keyword:

acetonitrile adsorption DFT TiO2 (110) surface

Community:

  • [ 1 ] [Zou, Xiu-Juan]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 2 ] [Ding, Kai Ning]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 3 ] [Zhang, Yong Fan]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 4 ] [Li, Jun Qian]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 5 ] [Ding, Kai Ning]State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 6 ] [Zhang, Yong Fan]State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China
  • [ 7 ] [Li, Jun Qian]State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China

Reprint 's Address:

  • 丁开宁

    [Ding, Kai Ning]Fuzhou Univ, Dept Chem, Fuzhou 350002, Fujian, Peoples R China

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Source :

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

ISSN: 0020-7608

Year: 2011

Issue: 5

Volume: 111

Page: 915-922

1 . 3 5 7

JCR@2011

2 . 3 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 10

SCOPUS Cited Count: 10

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 4

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