Catalytic potential of highly defective (211) surfaces of zinc blende ZnO

Tang, C, Wilson, H, Spencer, M and Barnard, A 2015, 'Catalytic potential of highly defective (211) surfaces of zinc blende ZnO', Physical Chemistry Chemical Physics, vol. 17, no. 41, pp. 27683-27689.


Document type: Journal Article
Collection: Journal Articles

Title Catalytic potential of highly defective (211) surfaces of zinc blende ZnO
Author(s) Tang, C
Wilson, H
Spencer, M
Barnard, A
Year 2015
Journal name Physical Chemistry Chemical Physics
Volume number 17
Issue number 41
Start page 27683
End page 27689
Total pages 7
Publisher Royal Society of Chemistry
Abstract Zinc blende (ZB) ZnO has gained increasing research interest due to its favorable properties and its stabilization on the nanoscale. While surface properties are important on the nanoscale, the studies on ZB ZnO surface properties are rare. Here we have performed first principles calculations of the energies and structures of ZB and wurtzite (WZ) ZnO surfaces. Our results indicate that, among the four surfaces parallel to the polar axes, such as (1010) and (1120) of the WZ phase and (110) and (211) of the ZB phase, the polar (211) surface has substantially lower surface vacancy formation energies than the others, which makes ZB ZnO promising for catalytic applications. Our results also imply that the stabilization of ZB ZnO on the nanoscale is due to some mechanisms other than surface energies.
Subject Physical Sciences not elsewhere classified
DOI - identifier 10.1039/c5cp04521e
Copyright notice © the Owner Societies.
ISSN 1463-9076
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