Chemisorption theory: Dissociation of H/sub 2/ on Ti(0001)

Journal Article · Mon May 04 04:00:00 EDT 1981 · Phys. Rev. Lett.; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.46.1242· OSTI ID:6343833

Cremaschi, P; Whitten, J L

The chemisorption of H/sub 2/ on Ti(0001) is treated with use of an ab initio configuration-interaction theory for the surface region. Dissociation of H/sub 2/ occurs above the surface but more stable three-fold coordination sites lie closer to the surface at approx.1.3 A. Adsorption in adjacent threefold sites is less stable than in separated sites sharing only one surface atom. Bonding is predominantly with the 4s electrons of the metal leading to hydridic hydrogens and a polarized lattice electronic distribution.

• Research Organization: Department of Chemistry, State University of New York at Stony Brook, Stony Brook, New York 11794
• DOE Contract Number: AC02-77ER04387
• OSTI ID: 6343833
• Journal Information: Phys. Rev. Lett.; (United States), Journal Name: Phys. Rev. Lett.; (United States) Vol. 46:18; ISSN PRLTA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
BINDING ENERGY
CHEMICAL REACTIONS
CHEMISORPTION
COHERENT SCATTERING
CONFIGURATION INTERACTION
DIFFRACTION
DISSOCIATION
ELECTROMAGNETIC RADIATION
ELECTRON DIFFRACTION
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY-LEVEL DENSITY
EXCHANGE INTERACTIONS
HYDROGEN
INTERACTIONS
METALS
NONMETALS
PHOTOELECTRON SPECTROSCOPY
RADIATIONS
SCATTERING
SELF-CONSISTENT FIELD
SEPARATION PROCESSES
SORPTION
SORPTIVE PROPERTIES
SPECTROSCOPY
SURFACE PROPERTIES
SURFACES
TITANIUM
TRANSITION ELEMENTS
ULTRAVIOLET RADIATION