Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces. Academic Article uri icon

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.

published proceedings

  • Phys Rev Lett

altmetric score

  • 5.08

author list (cited authors)

  • Kitchin, J. R., Nrskov, J. K., Barteau, M. A., & Chen, J. G.

citation count

  • 1140

complete list of authors

  • Kitchin, JR||Nørskov, JK||Barteau, MA||Chen, JG

publication date

  • October 2004