Ab initio MO study on adsorption of a hydrogen molecule onto MgO(100) surface
- Kyoto Prefectural Univ. (Japan)
- Tokyo Metropolitan Univ. (Japan)
Mechanisms of dissociative adsorption of a hydrogen molecule and migration of a hydrogen atom on the MgO(100) surface were investigated by means of the ab initio molecular orbital method using a Mg{sub 4}O{sub 4} cluster model. For adsorption, both the homolytic path resulting in two O-H bond formation and the heterolytic path resulting in Mg-H and O-H bond formation were found to give stable products, but only the latter reaction proceeded with no activation energy. The second H{sub 2} molecule was adsorbed attractively to the site adjacent to the Mg-H and O-H bonds. The optimized Mg{sub 4}O{sub 4}H{sub 4} structure had C{sub 2v} symmetry, which suggested a possibility of H{sub 2}-D{sub 2} exchange reaction among adsorbed hydrogen atoms.
- OSTI ID:
- 5478784
- Journal Information:
- Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 94:18; ISSN 0022-3654; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
ACTIVATION ENERGY
ADSORPTION
ALKALINE EARTH METAL COMPOUNDS
CALCULATION METHODS
CHALCOGENIDES
ELEMENTS
ENERGY
HYDROGEN
MAGNESIUM COMPOUNDS
MAGNESIUM OXIDES
MOLECULAR ORBITAL METHOD
NONMETALS
OXIDES
OXYGEN COMPOUNDS
SORPTION
SURFACE PROPERTIES