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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.
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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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