Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces
@article{kitchin-2004-role,
author = {Kitchin, J. R. and N{\o}rskov, J. K. and Barteau, M. A. and
Chen, J. G.},
title = {Role of Strain and Ligand Effects in the Modification of the
Electronic and Chemical Properties of Bimetallic Surfaces},
journal = {Physical Review Letters},
volume = 93,
number = 15,
pages = 156801,
year = 2004,
doi = {10.1103/PhysRevLett.93.156801},
abstract = {Periodic density functional calculations are used to
illustrate how the combination of strain and ligand effects
modify the electronic and surface chemical properties of Ni,
Pd, and Pt monolayers supported on other transition
metals. Strain and the ligand effects are shown to change the
width of the surface d band, which subsequently moves up or
down in energy to maintain a constant band filling. Chemical
properties such as the dissociative adsorption energy of
hydrogen are controlled by changes induced in the average
energy of the d band by modification of the d-band width.},
issn = {0031-9007},
type = {Journal Article},
}