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Title: Hydrogen on zonc oxide. Theory of its heterolytic absorption

Abstract

An atom superposition and electron delocalization molecular orbital study is made of the absorption of hydrogen species on the (10-10) prism surface of zinc oxide. 4s + 4p surface states on Zn/sup 2 +/ play a role in H/sup ./ adsorption on Zn/sup 2 +/ and O/sup 2 -/ surface sites. In the former case they provide the covalent stabilization of the Zn/sup 2 +/-H/sup ./ bond and in the latter case they are reduced, allowing a strong O/sup 2 -/-H/sup +/ bond to form. Because of this, H/sub 2/ adsorbs heterolytically, yielding Zn/sup 2 +/-H/sup -/ and O/sup 2 -/-H/sup +/ as the products of dissociative chemisorption. The findings, which are based on calculations on a Zn/sub 14/O/sub 14/ cluster model, including surface relaxation, of the (10-10) surface are used to discuss the conductivities of the polar (0001) and (000-1) cleavage surfaces, the former consisting of Zn/sup 2 +/ and the latter of O/sup 2 -/. It is suggested that the conductivities which are established when H/sup ./ adsorbs on either surface are the consequences of surface and edge sites associated with step defects and the reduction of step Zn/sup 2 +/ surface face and edge states when H/supmore » ./ adsorbs to step face and edge O/sup 2 -/ ions, respectively. Heterolytic adsorption of H/sub 2/ does not change the insulating property of ZnO.« less

Authors:
;
Publication Date:
Research Org.:
Case Western Reserve Univ., Cleveland, OH
OSTI Identifier:
5398710
Resource Type:
Journal Article
Journal Name:
J. Am. Chem. Soc.; (United States)
Additional Journal Information:
Journal Volume: 108:16
Country of Publication:
United States
Language:
English
Subject:
10 SYNTHETIC FUELS; HYDROGEN; ADSORPTION; ZINC OXIDES; CATALYTIC EFFECTS; ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; SURFACE PROPERTIES; CATALYSIS; EXPERIMENTAL DATA; MATHEMATICAL MODELS; MOLECULAR ORBITAL METHOD; CHALCOGENIDES; DATA; ELECTRICAL PROPERTIES; ELEMENTS; INFORMATION; NONMETALS; NUMERICAL DATA; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; SORPTION; ZINC COMPOUNDS; 090220* - Alcohol Fuels- Preparation- (1976-1989)

Citation Formats

Anderson, A B, and Nichols, J A. Hydrogen on zonc oxide. Theory of its heterolytic absorption. United States: N. p., 1986. Web. doi:10.1021/ja00276a010.
Anderson, A B, & Nichols, J A. Hydrogen on zonc oxide. Theory of its heterolytic absorption. United States. doi:10.1021/ja00276a010.
Anderson, A B, and Nichols, J A. Wed . "Hydrogen on zonc oxide. Theory of its heterolytic absorption". United States. doi:10.1021/ja00276a010.
@article{osti_5398710,
title = {Hydrogen on zonc oxide. Theory of its heterolytic absorption},
author = {Anderson, A B and Nichols, J A},
abstractNote = {An atom superposition and electron delocalization molecular orbital study is made of the absorption of hydrogen species on the (10-10) prism surface of zinc oxide. 4s + 4p surface states on Zn/sup 2 +/ play a role in H/sup ./ adsorption on Zn/sup 2 +/ and O/sup 2 -/ surface sites. In the former case they provide the covalent stabilization of the Zn/sup 2 +/-H/sup ./ bond and in the latter case they are reduced, allowing a strong O/sup 2 -/-H/sup +/ bond to form. Because of this, H/sub 2/ adsorbs heterolytically, yielding Zn/sup 2 +/-H/sup -/ and O/sup 2 -/-H/sup +/ as the products of dissociative chemisorption. The findings, which are based on calculations on a Zn/sub 14/O/sub 14/ cluster model, including surface relaxation, of the (10-10) surface are used to discuss the conductivities of the polar (0001) and (000-1) cleavage surfaces, the former consisting of Zn/sup 2 +/ and the latter of O/sup 2 -/. It is suggested that the conductivities which are established when H/sup ./ adsorbs on either surface are the consequences of surface and edge sites associated with step defects and the reduction of step Zn/sup 2 +/ surface face and edge states when H/sup ./ adsorbs to step face and edge O/sup 2 -/ ions, respectively. Heterolytic adsorption of H/sub 2/ does not change the insulating property of ZnO.},
doi = {10.1021/ja00276a010},
journal = {J. Am. Chem. Soc.; (United States)},
number = ,
volume = 108:16,
place = {United States},
year = {1986},
month = {8}
}