Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

B. Hammer, L. B. Hansen, and J. K. Nørskov
Phys. Rev. B 59, 7413 – Published 15 March 1999
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Abstract

A simple formulation of a generalized gradient approximation for the 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.

  • Received 23 September 1998

DOI:https://doi.org/10.1103/PhysRevB.59.7413

©1999 American Physical Society

Authors & Affiliations

B. Hammer

  • Institute of Physics, Aalborg University, Pontoppidanstræde 103, DK-9220 Aalborg Øst, Denmark

L. B. Hansen and J. K. Nørskov

  • Center for Atomic-scale Materials Physics, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmark

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Vol. 59, Iss. 11 — 15 March 1999

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