Hydrogen on zonc oxide. Theory of its heterolytic absorption

Journal Article · Wed Aug 06 00:00:00 EDT 1986 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00276a010· OSTI ID:5398710

Anderson, A B; Nichols, J A

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.

• Research Organization: Case Western Reserve Univ., Cleveland, OH
• OSTI ID: 5398710
• Journal Information: J. Am. Chem. Soc.; (United States), Vol. 108:16
• Country of Publication: United States
• Language: English

Related Subjects

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)