First-principles pseudo-potential study of the Pd(110)-c(2×2)-ethylene adsorption system

Fabio Pichierri; Toshiaki Iitaka; Toshikazu Ebisuzaki; Maki Kawai; David M. Bird

doi:10.1021/jp010113k

First-principles pseudo-potential study of the Pd(110)-c(2×2)-ethylene adsorption system

Fabio Pichierri, Toshiaki Iitaka, Toshikazu Ebisuzaki, Maki Kawai, David M. Bird

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

9 Citations (Scopus)

Abstract

The interaction of molecular ethylene with the Pd(110) surface has been investigated by means of periodic first-principles density functional theory slab calculations. At 0.5 ML coverage, DFT-GGA-PW91 calculations favor the formation of a short bridge (di-σ type) adsorption mode over an atop (π-bonded) ethylene state by 196 meV. On the other hand, HREELS, NEXAFS, and STM measurements unambiguously reveal the presence of π-bonded ethylene on Pd(110). The possible causes of this wrong site preference in DFT-GGA calculations are discussed.

Original language	English
Pages (from-to)	8149-8154
Number of pages	6
Journal	Journal of Physical Chemistry B
Volume	105
Issue number	34
DOIs	https://doi.org/10.1021/jp010113k
Publication status	Published - 2001 Aug 30
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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title = "First-principles pseudo-potential study of the Pd(110)-c(2×2)-ethylene adsorption system",

abstract = "The interaction of molecular ethylene with the Pd(110) surface has been investigated by means of periodic first-principles density functional theory slab calculations. At 0.5 ML coverage, DFT-GGA-PW91 calculations favor the formation of a short bridge (di-σ type) adsorption mode over an atop (π-bonded) ethylene state by 196 meV. On the other hand, HREELS, NEXAFS, and STM measurements unambiguously reveal the presence of π-bonded ethylene on Pd(110). The possible causes of this wrong site preference in DFT-GGA calculations are discussed.",

author = "Fabio Pichierri and Toshiaki Iitaka and Toshikazu Ebisuzaki and Maki Kawai and Bird, {David M.}",

year = "2001",

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T1 - First-principles pseudo-potential study of the Pd(110)-c(2×2)-ethylene adsorption system

AU - Pichierri, Fabio

AU - Iitaka, Toshiaki

AU - Ebisuzaki, Toshikazu

AU - Kawai, Maki

AU - Bird, David M.

PY - 2001/8/30

Y1 - 2001/8/30

N2 - The interaction of molecular ethylene with the Pd(110) surface has been investigated by means of periodic first-principles density functional theory slab calculations. At 0.5 ML coverage, DFT-GGA-PW91 calculations favor the formation of a short bridge (di-σ type) adsorption mode over an atop (π-bonded) ethylene state by 196 meV. On the other hand, HREELS, NEXAFS, and STM measurements unambiguously reveal the presence of π-bonded ethylene on Pd(110). The possible causes of this wrong site preference in DFT-GGA calculations are discussed.

AB - The interaction of molecular ethylene with the Pd(110) surface has been investigated by means of periodic first-principles density functional theory slab calculations. At 0.5 ML coverage, DFT-GGA-PW91 calculations favor the formation of a short bridge (di-σ type) adsorption mode over an atop (π-bonded) ethylene state by 196 meV. On the other hand, HREELS, NEXAFS, and STM measurements unambiguously reveal the presence of π-bonded ethylene on Pd(110). The possible causes of this wrong site preference in DFT-GGA calculations are discussed.

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JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 34

ER -

First-principles pseudo-potential study of the Pd(110)-c(2×2)-ethylene adsorption system

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