Theoretical studies of chemisorption on transition-metal surfaces: interaction of hydrogen with titanium. Final report, June 1, 1977-August 31, 1982

Technical Report · Fri Oct 15 00:00:00 EDT 1982

DOI:https://doi.org/10.2172/6739654· OSTI ID:6739654

Whitten, J L

The research concerns the theory of chemisorption of molecules on solid surfaces: the development of a general formalism, and specific applications to the hydrogen-titanium system. 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/ and CO adsorption 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. The final phase of the research has dealt with applications of the chemisorption theory to several systems: H/sub 2/ on Ti(0001), CO on Ti(0001), interstitial H in titanium, H on Cu(100) and H/sub 2/ dissociation on Cu(100). Work on stepped copper surfaces and CO interactions with Ni(100) was also begun. With the exception of the latter two projects now underway, the results of all studies have been published. Brief summaries of the individual projects are included in this report.

• Research Organization: State Univ. of New York (SUNY), Stony Brook, NY (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: AC02-77ER04387
• OSTI ID: 6739654
• Report Number(s): DOE/ER/04387-7; ON: DE83002788
• Resource Relation: Other Information: Portions of document are illegible
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
08 HYDROGEN
HYDROGEN
CHEMISORPTION
TITANIUM
SORPTIVE PROPERTIES
CARBON MONOXIDE
COPPER
ELECTRONIC STRUCTURE
MOLECULES
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
CHEMICAL REACTIONS
ELEMENTS
METALS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
SEPARATION PROCESSES
SORPTION
SURFACE PROPERTIES
TRANSITION ELEMENTS
360105* - Metals & Alloys- Corrosion & Erosion
360102 - Metals & Alloys- Structure & Phase Studies
080201 - Hydrogen- Chemisorption Storage