Theoretical studies of the chemisorption of hydrogen on copper

Journal Article · Wed Sep 01 00:00:00 EDT 1982 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.444094· OSTI ID:5115145

Madhavan, P; Whitten, J L

The chemisorption of H/sub 2/ on Cu(100) is treated using a many-electron embedding theory in which the copper lattice is modeled as a 38-atom cluster. Ab initio valence (4s) CI calculations carried out on a local electronic subspace permit an accurate description of bonding at the surface. Dissociated hydrogen is found to bind exotherimically to the (100) surface at several stable adsorption sites in fourfold, bridge, and atop atom H positions. Calculated H/sub 2/ binding energies are in the range 13--22 kcal/mol. However, high energy barriers to dissociation of 35--40 kcal/mol exist due to the repulsion of molecular H/sub 2/ by the surface and the difficulty of stretching H/sub 2/ significantly above the surface. A characteristic of stretched or dissociated H/sub 2/ is the occurrence of H levels well up into the Cu 4s band from 5.5 to 7.8 eV below E/sub F/.

• Research Organization: Department of Chemistry, State University of New York at Stony Brook, Stony Brook, New York 11794
• OSTI ID: 5115145
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 77:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BINDING ENERGY
CHEMICAL BONDS
CHEMICAL REACTIONS
CHEMISORPTION
CONFIGURATION INTERACTION
COPPER
ELEMENTS
ENERGY
HYDROGEN
METALS
NONMETALS
SEPARATION PROCESSES
SORPTION
SORPTIVE PROPERTIES
SURFACE PROPERTIES
SURFACES
TRANSITION ELEMENTS