Improved adsorption energetics within density functional theory using
revised PBE functionals

Improved adsorption energetics within density functional theory using revised PBE functionals
=============================================================================================

by B. Hammer, L. B. Hansen and J. K. Nørskov.

Phys. Rev. B **59**, 7413 (1999).

Abstract
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A simple formulation of a generalized gradient approximation for
exchange and correlation energy of electrons has been proposed by
Perdew, Burke and Ernzerhof (PBE) [Phys. Rev. Lett. **77**, 3865
(1996)]. Subsequently Zhang and Yang [Phys. Rev. Lett. **80**, 890
(1998)] have shown that a slight revision of the PBE functional
systematically improves the atomization energies for a large database of
small molecules. In the present work, we show that the Zhang and Yang
functional (revPBE) also improves the chemisorption energetics of atoms
and molecules on transition metal surfaces. Our test systems comprise
atomic and molecular adsorption of oxygen, CO, and NO on Ni(100),
Ni(111), Rh(100), Pd(100), and Pd(111) surfaces. As the revPBE
functional may locally violate the Lieb-Oxford criterion, we further
develop an alternative revision of the PBE functional, RPBE, which gives
the same improvement of the chemisorption energies as the revPBE
functional at the same time as it fulfills the Lieb-Oxford criterion
locally.

Click `here <rpbe.asc>`__ to obtain directions on how to modify the PBE
functional into either the revPBE or the RPBE functional.