Lateral interactions in O/Pt(111) : Density functional theory and kinetic Monte Carlo

A.P.J. Jansen, W.K. Offermans

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

9 Citations (Scopus)

Abstract

It has become clear over the last couple of years that interactions between adsorbates are very important for the kinetics of processes in heterogeneous catalysis. We show that we can calculate the nearest-neighbor, next-nearest-neighbor, and linear 3-particle interaction between oxygen atoms on a Pt(111) surface using density-functional theory. Trying to compute more interactions leads to overfitting. Kinetic Monte Carlo simulations show that the calculated interactions give a good description of the desorption kinetics.
Original languageEnglish
Title of host publicationComputational Science and Its Applications – ICCSA 2005, International Conference, Singapore, May 9-12, 2005, Proceedings
EditorsG. Goos, J. Hartmanis, J. van Leeuwen
Place of PublicationBerlin / Heidelberg
PublisherSpringer
Pages1020-1029
ISBN (Print)978-3-540-25860-5
DOIs
Publication statusPublished - 2005
Event2005 International Conference on Computational Science and Its Applications (ICCSA 2005) - Singapore, Singapore
Duration: 9 May 200512 May 2005

Publication series

NameLecture Notes in Computer Science
Volume3480
ISSN (Print)0302-9743

Conference

Conference2005 International Conference on Computational Science and Its Applications (ICCSA 2005)
Abbreviated titleICCSA 2005
CountrySingapore
CitySingapore
Period9/05/0512/05/05

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