Atomic and molecular  adsorption on Rh(111)

Manos Mavrikakis; J. Rempel; Jeffrey Philip Greeley; Lars Bruno Hansen; Jens Kehlet Nørskov

doi:10.1063/1.1507104

Atomic and molecular adsorption on Rh(111)

Manos Mavrikakis, J. Rempel, Jeffrey Philip Greeley, Lars Bruno Hansen, Jens Kehlet Nørskov

University of Wisconsin-Madison

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Abstract

A systematic study of the chemisorption of both atomic (H, O, N, S, C), molecular (N-2, CO, NO), and radical (CH3, OH) species on Rh(111) has been performed. Self-consistent, periodic, density functional theory (DFT-GGA) calculations, using both PW91 and RPBE functionals, have been employed to determine preferred binding sites, detailed chemisorption structures, binding energies, and the effects of surface relaxation for each one of the considered species at a surface coverage of 0.25 ML. The thermochemical results indicate the following order in the binding energies from the least to the most strongly bound: N-2

Original language	English
Journal	Journal of Chemical Physics
Volume	117
Issue number	14
Pages (from-to)	6737-6744
ISSN	0021-9606
DOIs	https://doi.org/10.1063/1.1507104
Publication status	Published - 2002

Bibliographical note

Copyright (2002) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Keywords

KINETICS
CHEMISORPTION
TOTAL-ENERGY CALCULATIONS
RHODIUM
DENSITY-FUNCTIONAL THEORY
DISSOCIATION
SURFACES
SCANNING-TUNNELING-MICROSCOPY
NO
CORE-LEVEL PHOTOEMISSION

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10.1063/1.1507104

HansenFinal published version, 197 KB

http://link.aip.org/link/JCPSA6/v117/i14/p6737/s1

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title = "Atomic and molecular adsorption on Rh(111)",

abstract = "A systematic study of the chemisorption of both atomic (H, O, N, S, C), molecular (N-2, CO, NO), and radical (CH3, OH) species on Rh(111) has been performed. Self-consistent, periodic, density functional theory (DFT-GGA) calculations, using both PW91 and RPBE functionals, have been employed to determine preferred binding sites, detailed chemisorption structures, binding energies, and the effects of surface relaxation for each one of the considered species at a surface coverage of 0.25 ML. The thermochemical results indicate the following order in the binding energies from the least to the most strongly bound: N-2",

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author = "Manos Mavrikakis and J. Rempel and Greeley, {Jeffrey Philip} and Hansen, {Lars Bruno} and N{\o}rskov, {Jens Kehlet}",

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T1 - Atomic and molecular adsorption on Rh(111)

AU - Mavrikakis, Manos

AU - Rempel, J.

AU - Greeley, Jeffrey Philip

AU - Hansen, Lars Bruno

AU - Nørskov, Jens Kehlet

N1 - Copyright (2002) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

PY - 2002

Y1 - 2002

N2 - A systematic study of the chemisorption of both atomic (H, O, N, S, C), molecular (N-2, CO, NO), and radical (CH3, OH) species on Rh(111) has been performed. Self-consistent, periodic, density functional theory (DFT-GGA) calculations, using both PW91 and RPBE functionals, have been employed to determine preferred binding sites, detailed chemisorption structures, binding energies, and the effects of surface relaxation for each one of the considered species at a surface coverage of 0.25 ML. The thermochemical results indicate the following order in the binding energies from the least to the most strongly bound: N-2

AB - A systematic study of the chemisorption of both atomic (H, O, N, S, C), molecular (N-2, CO, NO), and radical (CH3, OH) species on Rh(111) has been performed. Self-consistent, periodic, density functional theory (DFT-GGA) calculations, using both PW91 and RPBE functionals, have been employed to determine preferred binding sites, detailed chemisorption structures, binding energies, and the effects of surface relaxation for each one of the considered species at a surface coverage of 0.25 ML. The thermochemical results indicate the following order in the binding energies from the least to the most strongly bound: N-2

KW - KINETICS

KW - CHEMISORPTION

KW - TOTAL-ENERGY CALCULATIONS

KW - RHODIUM

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KW - SURFACES

KW - SCANNING-TUNNELING-MICROSCOPY

KW - NO

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