Chemisorption of hydrogen on the nickel (111) surface

Journal Article · Sat Oct 15 04:00:00 EDT 1988 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.455624· OSTI ID:6779479

Yang, H; Whitten, J L

The chemisorption of atomic H on the (111) surface of Ni is treated by use of a many-electron embedding theory to describe the electronic bonding. The lattice is modeled as a 26-atom, three layer cluster which is extracted from a larger cluster by an orbital localization transformation. Ab initio valence orbital CI calculations carried out on a local surface region permit an accurate description of bonding at the surface. H atoms are found to bind strongly to the Ni(111) surface at threefold and bridge sites. Calculated H binding energies are in the range 2.50--2.66 eV, for optimized Ni--H bond lengths ranging from 1.81 to 1.87 A. Vibrational frequencies are in the range 1043--1183 cm/sup -1/. The binding energy of H at an atop atom site is 1.94 eV. The work function increases by approx.0.2 eV on H adsorption.

• Research Organization: Department of Chemistry, State University of New York at Stony Brook, Stony Brook, New York 11794-3400
• OSTI ID: 6779479
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 89:8; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BINDING ENERGY
BOND LENGTHS
CHEMICAL REACTIONS
CHEMISORPTION
CONFIGURATION INTERACTION
DIMENSIONS
ELEMENTS
ENERGY
FUNCTIONS
HYDROGEN
LENGTH
METALS
NICKEL
NONMETALS
SEPARATION PROCESSES
SORPTION
SORPTIVE PROPERTIES
SURFACE PROPERTIES
TRANSITION ELEMENTS
WORK FUNCTIONS