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

Publication: Research - peer-reviewJournal article – Annual report year: 1999

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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. [S0163-1829(99)02711-3].
Original languageEnglish
JournalPhysical Review B Condensed Matter
Publication date1999
Volume59
Issue11
Pages7413-7421
ISSN0163-1829
DOIs
StatePublished

Bibliographical note

Copyright (1999) by the American Physical Society.

CitationsWeb of Science® Times Cited: 2234

Keywords

  • METAL-SURFACES, TOTAL-ENERGY CALCULATIONS, DISSOCIATIVE ADSORPTION, SOLIDS, ELECTRON-GAS, GENERALIZED GRADIENT APPROXIMATION, H-2 DISSOCIATION, CO, SINGLE-CRYSTAL SURFACES, EXCHANGE-CORRELATION
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