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

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

65 Scopus citations

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

Access to Document

10.1063/1.481645

Cite this

@article{8639eb33866c4cabae64471b019f6e51,

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.\}",

year = "2000",

doi = "10.1063/1.481645",

language = "English (US)",

volume = "112",

pages = "9986--9995",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "22",

}

TY - JOUR

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

AU - Wilke, Steffen

AU - Natoli, Vincent

AU - Cohen, Morrel H.

PY - 2000

Y1 - 2000

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).

UR - https://www.scopus.com/pages/publications/0033689487

UR - https://www.scopus.com/inward/citedby.url?scp=0033689487&partnerID=8YFLogxK

U2 - 10.1063/1.481645

DO - 10.1063/1.481645

M3 - Article

AN - SCOPUS:0033689487

SN - 0021-9606

VL - 112

SP - 9986

EP - 9995

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

Access to Document

Other files and links

Fingerprint

Cite this