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author:

Chen, WK (Chen, WK.) [1] (Scholars:陈文凯) | Zhang, YF (Zhang, YF.) [2] (Scholars:章永凡) | Ding, KN (Ding, KN.) [3] (Scholars:丁开宁) | Xu, YJ (Xu, YJ.) [4] (Scholars:徐艺军) | Li, Y (Li, Y.) [5] (Scholars:李奕) | Li, JQ (Li, JQ.) [6]

Indexed by:

SCIE PKU CSCD

Abstract:

The adsorption of carbon dioxide on a non-polar ZnO(10 (1) over bar0) surface was investigated by the density functional theory (DFT) in combination with charge self-consistence technique by using a Zn4O4 cluster embedded in an electrostatic field represented by 136 point charges at the crystal ZnO lattice positions. For the CO2 molecular axis normal to the surface, the O atom can only coordinate to the Zn2+ cation and, has a. very weak binding energy of 1.8 kJ mol(-1). When the initial molecular axis is parallel to the surface, the five equilibrium geometries were obtained and four of them have lower binding energies varying from -8.8 to 31.1 kJ mol(-1) after the inclusion of BSSE correction. The unidentate structure of a carbon atom interacting with a lattice oxygen atom leading to form carbonate has the highest binding energy of 139.6 kJ mol(-1) which is compatible with the available experimental value.

Keyword:

adsorption carbon dioxide density functional theory surface zinc oxide

Community:

  • [ 1 ] Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China
  • [ 2 ] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen, WK]Fuzhou Univ, Dept Chem, Fuzhou 350002, Peoples R China

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Source :

CHINESE JOURNAL OF STRUCTURAL CHEMISTRY

ISSN: 0254-5861

CN: 35-1112/TQ

Year: 2004

Issue: 3

Volume: 23

Page: 337-341

0 . 7 3 4

JCR@2004

5 . 9 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

JCR Journal Grade:3

Cited Count:

WoS CC Cited Count: 4

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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