Cited by 8,270Advanced Chemical Physics StudiesCatalytic Processes in Materials ScienceSurface and Thin Film Phenomena

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

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Hammer, B., Hansen, L. B., Nørskov, J. K.·1999·Physical Review B

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.

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Crossref · 10.1103/physrevb.59.7413

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  • The RPBE exchange functional and van der Waals correction used in this study were previously shown to yield good agreement with experiments in terms of energetics and electronic structure for similar gas adsorption on an organometallic system.

    “We used the RPBE exchange functional,22,23 and the van der Waals (vdW) correction24 which were previously shown to yield a good agreement with experiments in terms of energetics and electronic structure for similar gas adsorption on an organometallic system.25”

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  1. E. H. Lieb and S. Oxford, Int. J. Quantum Chem. 19, 427 ͑1981͒.

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Authors
Hammer, B., Hansen, L. B., & Nørskov, J. K.
Affiliations
Aalborg University (DK)
Venue
Physical Review B
Published
1999-03-15
Volume
59
Issue
11
Pages
7413-7421
ISSN
  • 0163-1829 (ISSN-L)
  • 1095-3795
OpenAlex
W1991149034
Cited by
8,270
References
49
Citations by year
2026: 549 · 2025: 744 · 2024: 706 · 2023: 548 · 2022: 594 · 2021: 528 · 2020: 488 · 2019: 416 · 2018: 347 · 2017: 296 · 2016: 311 · 2015: 279 · 2014: 264 · 2013: 263 · 2012: 241
FWCI
33.12
Type
journal article
Language
en
Open access
Locations
  • Physical review. B, Condensed matter (publishedVersion)
  • Technical University of Denmark, DTU Orbit (Technical University of Denmark, DTU) (submittedVersion, other-oa)
  • VBN Forskningsportal (Aalborg Universitet) (submittedVersion)
Funders
  • National Research Foundation
  • Danmarks Grundforskningsfond
Topics
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Materials Science › Materials Chemistry › Catalytic Processes in Materials Science
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Surface and Thin Film Phenomena
Keywords
generalized gradient approximation, exchange-correlation energy, adsorption energetics, chemisorption, transition metal surfaces, Ni(100), Ni(111), Rh(100), Pd(100), Pd(111), oxygen adsorption, CO adsorption, NO adsorption, atomization energies

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