Changes in Density of States Caused by Chemisorption: Monolayer of Adatoms on a Model Transition Metal

1978 ◽  
Vol 33 (1) ◽  
pp. 66-73
Author(s):  
Kin-ichi Masuda
Keyword(s):  
Electronic Structure ◽  
Phase Shift ◽  
Transition Metal ◽  
Density Of States ◽  
Anderson Model ◽  
Surface Density ◽  
Direct Interaction ◽  
Coverage Dependence ◽  
Model Transition ◽  
Shift Technique

The effect of chemisorption of a monolayer of atoms on the (001) surface of a model transition metal is investigated using the Green's function formalism and the phase shift technique. The electronic structure of the surface is obtained by the application of the Kalkstein and Soven method. For comparison, both a single and two peaked model of the surface density of states (DOS) are used. The change in the DOS upon chemisorption as well as the adatom DOS are calculated within the Newns-Anderson model for chemisorption. It is shown that the two peaked substrate DOS model can qualitatively account for the strong coverage dependence of the photoemission spectra observed in the H/W(100) system. In addition, it is shown that the direct interaction between the adatoms plays an important role in the monolayer chemisorption.

Chemisorption of Ordered Overlayer on a Tight-Binding Metal Surface Two-Level Adsorbate

1982 ◽  
Vol 37 (10) ◽  
pp. 1147-1164
Author(s):  
K. Masuda
Keyword(s):  
Phase Shift ◽  
Transition Metal ◽  
Density Of States ◽  
Tight Binding ◽  
Electronic States ◽  
Bridge Site ◽  
Bonding Interaction ◽  
Model Transition ◽  
Adsorbate Structure ◽  
Shift Technique

The chemisorption of a two-level (at E1 and E2) adsorbate on the (001) surface of a tightbinding metal is investigated using the Green's function formalism and the phase shift technique. The adorbital density of states (DOS)ϱa(E) as well as the change in the electronic DOS Δϱ(E; E1, E2) due to chemisorption are calculated for the ordered overlayers with c(2 x 2), p(2 x 1), p(2 X 2), p(4 X 1) and c(4 X 2) structures. It is assumed that the chemisorbed species sit over the twofold bridge site of the (001) surface of the model transition metal and have a π-bonding interaction with the two substrate atoms. It is shown that the electronic states of the overlayers are very sensitive to the adsorbate coverage (0), adsorbate structure and adsorbate species (one level or two level adsorbates). Furthermore, it is shown that there are marked differences in the Δϱ(E) curves between the chemisorption of two level adsorbates Δϱ(E; E1, E2) and that of single level adsorbates Δϱ(E; E1) + Δϱ(E; E2) (simulating the changes in the electronic DOS during the dissociation of diatomic molecules).

Chemisorption on a Model Transition Metal

1976 ◽  
Vol 31 (11) ◽  
pp. 1344-1347 ◽  
Author(s):  
Kin-ichi Masuda
Keyword(s):  
Phase Shift ◽  
Transition Metal ◽  
Density Of States ◽  
Binding Sites ◽  
Steric Effects ◽  
Bridge Site ◽  
Electronic Density ◽  
Electronic Density Of States ◽  
Model Transition ◽  
Shift Technique

Abstract The effect of chemisorption on the (100) surface of a model transition metal is investigated using Green's functions coupled with the phase shift technique. A change in the electronic density of states (DOS) is obtained for two different binding sites, the on-site and the bridge-site; strong steric-effects are present. The importance of the substrate DOS for chemisorption is pointed out.

Surface Density of States on Crystalline Transition Metal Substrates

1974 ◽  
Vol 13 (S2) ◽  
pp. 691 ◽  
Author(s):  
J. W. Davenport ◽  
T. L. Einstein ◽  
J. R. Schrieffer
Keyword(s):  
Transition Metal ◽  
Density Of States ◽  
Surface Density ◽  
Metal Substrates

scholarly journals Geometry and electronic structure of (CO)3NiCH2. A model transition-metal carbene

1981 ◽  
Vol 103 (14) ◽  
pp. 3985-3990 ◽  
Author(s):  
Dale Spangler ◽  
John J. Wendoloski ◽  
Michel Dupuis ◽  
Maynard M. L. Chen ◽  
Henry F. Schaefer
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Model Transition

ChemInform Abstract: GEOMETRY AND ELECTRONIC STRUCTURE OF (CO)3NICH2. A MODEL TRANSITION-METAL CARBENE

1981 ◽  
Vol 12 (42) ◽  
Author(s):  
D. SPANGLER ◽  
J. J. WENDOLOSKI ◽  
M. DUPUIS ◽  
M. M. L. CHEN ◽  
H. F. III SCHAEFER
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Model Transition

Magnetic Volume Effect of Hydrogen Diffusion in Palladium

2020 ◽  
Vol 310 ◽  
pp. 29-33
Author(s):  
Sarantuya Nasantogtokh ◽  
Xin Cui ◽  
Zhi Ping Wang
Keyword(s):  
Transition Metal ◽  
Density Of States ◽  
Density Functional ◽  
Hydrogen Diffusion ◽  
Magnetic Moments ◽  
Interstitial Site ◽  
Volume Effect ◽  
Face Centered Cubic ◽  
Hydrogen Atoms ◽  
Octahedral Interstitial Site

The electronic and magnetic properties of palladium hydrogen are investigated using first-principles spin-polarized density functional theory. By studying the magnetic moments and electronic structures of hydrogen atoms diffusing in face-centered cubic structure of transition metal Pd, we found that the results of magnetic moments are exactly the same in the two direct octahedral interstitial site-octahedral interstitial site diffusion paths-i.e. the magnetic moments are the largest in the octahedral interstitial site, and the magnetic moments are the lowest in saddle point positions. We also studied on the density of states of some special points, with the result that the density of states near the Fermi level is mainly contributed by 4d electrons of Pd and the change of magnetic moments with the cell volume in the unit cell of transition metal Pd with a hydrogen atom.

scholarly journals The Effect of Iron Impurities on Transition Metal Catalysts for the Oxygen Evolution Reaction in Alkaline Environment: Activity Mediators or Active Sites?

2020 ◽  
Author(s):  
Ioannis Spanos ◽  
Justus Masa ◽  
Aleksandar Zeradjanin ◽  
Robert Schlögl
Keyword(s):  
Transition Metal ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Active Sites ◽  
Water Electrolysis ◽  
Metal Catalysts ◽  
Transition Metal Catalysts ◽  
Alkaline Water Electrolysis ◽  
Co Catalysts ◽  
Model Transition

AbstractThere is an ongoing debate on elucidating the actual role of Fe impurities in alkaline water electrolysis, acting either as reactivity mediators or as co-catalysts through synergistic interaction with the main catalyst material. This perspective summarizes the most prominent oxygen evolution reaction (OER) mechanisms mostly for Ni-based oxides as model transition metal catalysts and highlights the effect of Fe incorporation on the catalyst surface in the form of impurities originating from the electrolyte or co-precipitated in the catalyst lattice, in modulating the OER reaction kinetics, mechanism and stability. Graphic Abstract

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