Theroretical studies of chemisorption on transition metal surfaces: interaction of hydrogen with titanium. Progress report, June 1, 1978-July 31, 1979
The theory of chemisorption of molecules on solid surfaces, including the development of a general formalism and specific applications to the hydrogen-titanium system are described. The objective is to develop a suitable formalism for treating electronic interactions at an ab initio level when both localized and delocalized interactions occur, as in the case of molecular adsorption on a metallic surface. For H/sub 2/ on titanium, the goal is a determination of the energetics of adsorption and molecular dissociation as a function of surface site. The first phase of the research concerned primarily the formalism and the second, the modeling of the titanium surface, preparatory to the chemisorption studies. To investigate surface models, SCF calculations on Ti/sub 10/ at Ti/sub 30/ closed packed sheets and a Ti/sub 54/ three layer model were used. A key element of the theory is the partitioning of the lattice wave-function into localized surface components and an interior region and such localizations were examined for the Ti/sub 10/, Ti/sub 30/ and Ti/sub 54/ models. In addition questions concerning the extent of d orbital localization were investigated on linear chains of Ti atoms and results were compared with previous ab initio SCF calculations. Preliminary calculations of H/sub 2/ on a 10-atom Ti monolayer are also reported.
- Research Organization:
- State Univ. of New York (SUNY), Stony Brook, NY (United States)
- DOE Contract Number:
- EG-77-S-02-4387
- OSTI ID:
- 5921832
- Report Number(s):
- COO-4387-3
- Country of Publication:
- United States
- Language:
- English
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Theoretical studies of chemisorption on transition-metal surfaces: interaction of hydrogen with titanium. Progress report, November 30, 1980-December 31, 1981
Theoretical studies of chemisorption on transition metal surfaces: interaction of hydrogen with titanium. Progress report, June 1, 1977--May 31, 1978
Related Subjects
HYDROGEN
CHEMISORPTION
MOLECULES
TITANIUM
SORPTIVE PROPERTIES
MATHEMATICAL MODELS
SURFACES
CHEMICAL REACTIONS
CRYOGENIC FLUIDS
ELEMENTS
FLUIDS
METALS
NONMETALS
SEPARATION PROCESSES
SORPTION
SURFACE PROPERTIES
TRANSITION ELEMENTS
360104* - Metals & Alloys- Physical Properties