Theoretical investigation of water formation on Rh and Pt surfaces

Steffen Wilke; Vincent Natoli; Morrel H. Cohen

doi:10.1063/1.481645

Theoretical investigation of water formation on Rh and Pt surfaces

Steffen Wilke, Vincent Natoli, Morrel H. Cohen

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Abstract

The formation of water from H and O adatoms on Rh and Pt surfaces was examined using the density functional theory based on first-principles calculations. The calculated energy barrier to OH formation on Rh(111) from adsorbed H and O atoms was 22 kcal/mol, which was in good agreement with Hickman and Schmidt results. On the other hand, the energy barrier to OH on Pt(111) was 18 kcal/mo, which was 4 kcal below than on Rh(111).

Original language	English (US)
Pages (from-to)	9986-9995
Number of pages	10
Journal	Journal of Chemical Physics
Volume	112
Issue number	22
DOIs	https://doi.org/10.1063/1.481645
State	Published - 2000
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.481645

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title = "Theoretical investigation of water formation on Rh and Pt surfaces",

abstract = "The formation of water from H and O adatoms on Rh and Pt surfaces was examined using the density functional theory based on first-principles calculations. The calculated energy barrier to OH formation on Rh(111) from adsorbed H and O atoms was 22 kcal/mol, which was in good agreement with Hickman and Schmidt results. On the other hand, the energy barrier to OH on Pt(111) was 18 kcal/mo, which was 4 kcal below than on Rh(111).",

author = "Steffen Wilke and Vincent Natoli and Cohen, {Morrel H.}",

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T1 - Theoretical investigation of water formation on Rh and Pt surfaces

AU - Wilke, Steffen

AU - Natoli, Vincent

AU - Cohen, Morrel H.

PY - 2000

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N2 - The formation of water from H and O adatoms on Rh and Pt surfaces was examined using the density functional theory based on first-principles calculations. The calculated energy barrier to OH formation on Rh(111) from adsorbed H and O atoms was 22 kcal/mol, which was in good agreement with Hickman and Schmidt results. On the other hand, the energy barrier to OH on Pt(111) was 18 kcal/mo, which was 4 kcal below than on Rh(111).

AB - The formation of water from H and O adatoms on Rh and Pt surfaces was examined using the density functional theory based on first-principles calculations. The calculated energy barrier to OH formation on Rh(111) from adsorbed H and O atoms was 22 kcal/mol, which was in good agreement with Hickman and Schmidt results. On the other hand, the energy barrier to OH on Pt(111) was 18 kcal/mo, which was 4 kcal below than on Rh(111).

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 22

ER -

Theoretical investigation of water formation on Rh and Pt surfaces

Abstract

All Science Journal Classification (ASJC) codes

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