Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel: A possible explanation for their difference in hydrogenation activity

G.W. Watson, Richard Peter Kerwin Wells, D J Willock, G J Hutchings

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Density functional theory calculations have been performed on Pt, Pd and Ni {111} surfaces showing a considerable difference in adsorption energies for different sites on Pd and Ni while Pt shows an almost uniform adsorption energy which may be linked to the difference in activity of the these metals for hydrogenation.

Original languageEnglish
Pages (from-to)705-706
Number of pages2
JournalChemical Communications
Issue number8
DOIs
Publication statusPublished - 2000

Keywords

  • adsorption
  • PD(111)
  • NI(111)
  • H-2

Cite this

@article{e027a46eebb245cf996a95fb7d1df3b8,
title = "Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel: A possible explanation for their difference in hydrogenation activity",
abstract = "Density functional theory calculations have been performed on Pt, Pd and Ni {111} surfaces showing a considerable difference in adsorption energies for different sites on Pd and Ni while Pt shows an almost uniform adsorption energy which may be linked to the difference in activity of the these metals for hydrogenation.",
keywords = "adsorption, PD(111), NI(111), H-2",
author = "G.W. Watson and Wells, {Richard Peter Kerwin} and Willock, {D J} and Hutchings, {G J}",
year = "2000",
doi = "10.1039/B000772M, Communication",
language = "English",
pages = "705--706",
journal = "Chemical Communications",
issn = "1359-7345",
publisher = "Royal Society of Chemistry",
number = "8",

}

TY - JOUR

T1 - Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel

T2 - A possible explanation for their difference in hydrogenation activity

AU - Watson, G.W.

AU - Wells, Richard Peter Kerwin

AU - Willock, D J

AU - Hutchings, G J

PY - 2000

Y1 - 2000

N2 - Density functional theory calculations have been performed on Pt, Pd and Ni {111} surfaces showing a considerable difference in adsorption energies for different sites on Pd and Ni while Pt shows an almost uniform adsorption energy which may be linked to the difference in activity of the these metals for hydrogenation.

AB - Density functional theory calculations have been performed on Pt, Pd and Ni {111} surfaces showing a considerable difference in adsorption energies for different sites on Pd and Ni while Pt shows an almost uniform adsorption energy which may be linked to the difference in activity of the these metals for hydrogenation.

KW - adsorption

KW - PD(111)

KW - NI(111)

KW - H-2

U2 - 10.1039/B000772M, Communication

DO - 10.1039/B000772M, Communication

M3 - Article

SP - 705

EP - 706

JO - Chemical Communications

JF - Chemical Communications

SN - 1359-7345

IS - 8

ER -