Correlation of adsorption energy with surface structure: Ethylene adsorption on Pd surfaces

Q. Ge; M. Neurock

doi:10.1016/S0009-2614(02)00669-3

Correlation of adsorption energy with surface structure: Ethylene adsorption on Pd surfaces

Q. Ge
, M. Neurock

Chemical Engineering and Materials Science

Research output: Contribution to journal › Article › peer-review

67 Scopus citations

Abstract

First principles density functional theory calculations have been performed for the chemisorption of ethylene on the {1 1 1}, {1 0 0} and {1 1 0} surfaces of Pd. On all the three low-index surfaces, the most stable site and geometry for C₂H₄ is that where the C-C bond axis is parallel to the surface along the bridge site. The calculated binding energies follow the trends: E_ads,111 < E_ads,100 < E_ads,₁₁₀. The results show that the surface relaxation induces a significant shift in the level of the metal d-band. The calculated adsorption energies are only linearly correlated with the d-band centre of the surface atoms for the unrelaxed structure.

Original language	English (US)
Pages (from-to)	377-382
Number of pages	6
Journal	Chemical Physics Letters
Volume	358
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(02)00669-3
State	Published - Jun 7 2002

Bibliographical note

Funding Information:
We acknowledge Rich Masel, Jens Nøskov and Bjørk Hammer for stimulating communications. This work is supported in part by NSF Career award (CTS-9702762). Computing resources allocated on Blue Horizon at NPACI and on Origin2000 at NCSA are also gratefully acknowledged.

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title = "Correlation of adsorption energy with surface structure: Ethylene adsorption on Pd surfaces",

abstract = "First principles density functional theory calculations have been performed for the chemisorption of ethylene on the \{1 1 1\}, \{1 0 0\} and \{1 1 0\} surfaces of Pd. On all the three low-index surfaces, the most stable site and geometry for C2H4 is that where the C-C bond axis is parallel to the surface along the bridge site. The calculated binding energies follow the trends: Eads,111 < Eads,100 < Eads,110. The results show that the surface relaxation induces a significant shift in the level of the metal d-band. The calculated adsorption energies are only linearly correlated with the d-band centre of the surface atoms for the unrelaxed structure.",

author = "Q. Ge and M. Neurock",

note = "Funding Information: We acknowledge Rich Masel, Jens N{\o}skov and Bj{\o}rk Hammer for stimulating communications. This work is supported in part by NSF Career award (CTS-9702762). Computing resources allocated on Blue Horizon at NPACI and on Origin2000 at NCSA are also gratefully acknowledged.",

year = "2002",

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doi = "10.1016/S0009-2614(02)00669-3",

language = "English (US)",

volume = "358",

pages = "377--382",

journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Correlation of adsorption energy with surface structure

T2 - Ethylene adsorption on Pd surfaces

AU - Ge, Q.

AU - Neurock, M.

N1 - Funding Information: We acknowledge Rich Masel, Jens Nøskov and Bjørk Hammer for stimulating communications. This work is supported in part by NSF Career award (CTS-9702762). Computing resources allocated on Blue Horizon at NPACI and on Origin2000 at NCSA are also gratefully acknowledged.

PY - 2002/6/7

Y1 - 2002/6/7

N2 - First principles density functional theory calculations have been performed for the chemisorption of ethylene on the {1 1 1}, {1 0 0} and {1 1 0} surfaces of Pd. On all the three low-index surfaces, the most stable site and geometry for C2H4 is that where the C-C bond axis is parallel to the surface along the bridge site. The calculated binding energies follow the trends: Eads,111 < Eads,100 < Eads,110. The results show that the surface relaxation induces a significant shift in the level of the metal d-band. The calculated adsorption energies are only linearly correlated with the d-band centre of the surface atoms for the unrelaxed structure.

AB - First principles density functional theory calculations have been performed for the chemisorption of ethylene on the {1 1 1}, {1 0 0} and {1 1 0} surfaces of Pd. On all the three low-index surfaces, the most stable site and geometry for C2H4 is that where the C-C bond axis is parallel to the surface along the bridge site. The calculated binding energies follow the trends: Eads,111 < Eads,100 < Eads,110. The results show that the surface relaxation induces a significant shift in the level of the metal d-band. The calculated adsorption energies are only linearly correlated with the d-band centre of the surface atoms for the unrelaxed structure.

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DO - 10.1016/S0009-2614(02)00669-3

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AN - SCOPUS:0037035986

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VL - 358

SP - 377

EP - 382

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Correlation of adsorption energy with surface structure: Ethylene adsorption on Pd surfaces

Abstract

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