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

Fingerprint

density functional theory
kinetics
interactions
particle interactions
catalysis
oxygen atoms
desorption
simulation

Cite this

Jansen, A. P. J., & Offermans, W. K. (2005). Lateral interactions in O/Pt(111) : Density functional theory and kinetic Monte Carlo. In G. Goos, J. Hartmanis, & J. V. Leeuwen (Eds.), Computational Science and Its Applications – ICCSA 2005, International Conference, Singapore, May 9-12, 2005, Proceedings (pp. 1020-1029). (Lecture Notes in Computer Science; Vol. 3480). Berlin / Heidelberg: Springer. https://doi.org/10.1007/11424758_106
Jansen, A.P.J. ; Offermans, W.K. / Lateral interactions in O/Pt(111) : Density functional theory and kinetic Monte Carlo. Computational Science and Its Applications – ICCSA 2005, International Conference, Singapore, May 9-12, 2005, Proceedings. editor / G. Goos ; J. Hartmanis ; J. van Leeuwen. Berlin / Heidelberg : Springer, 2005. pp. 1020-1029 (Lecture Notes in Computer Science).
@inproceedings{582b9cc0c0a24aa2841b90233ec12f5e,
title = "Lateral interactions in O/Pt(111) : Density functional theory and kinetic Monte Carlo",
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.",
author = "A.P.J. Jansen and W.K. Offermans",
year = "2005",
doi = "10.1007/11424758_106",
language = "English",
isbn = "978-3-540-25860-5",
series = "Lecture Notes in Computer Science",
publisher = "Springer",
pages = "1020--1029",
editor = "G. Goos and J. Hartmanis and Leeuwen, {J. van}",
booktitle = "Computational Science and Its Applications – ICCSA 2005, International Conference, Singapore, May 9-12, 2005, Proceedings",
address = "Germany",

}

Jansen, APJ & Offermans, WK 2005, Lateral interactions in O/Pt(111) : Density functional theory and kinetic Monte Carlo. in G Goos, J Hartmanis & JV Leeuwen (eds), Computational Science and Its Applications – ICCSA 2005, International Conference, Singapore, May 9-12, 2005, Proceedings. Lecture Notes in Computer Science, vol. 3480, Springer, Berlin / Heidelberg, pp. 1020-1029, 2005 International Conference on Computational Science and Its Applications (ICCSA 2005), Singapore, Singapore, 9/05/05. https://doi.org/10.1007/11424758_106

Lateral interactions in O/Pt(111) : Density functional theory and kinetic Monte Carlo. / Jansen, A.P.J.; Offermans, W.K.

Computational Science and Its Applications – ICCSA 2005, International Conference, Singapore, May 9-12, 2005, Proceedings. ed. / G. Goos; J. Hartmanis; J. van Leeuwen. Berlin / Heidelberg : Springer, 2005. p. 1020-1029 (Lecture Notes in Computer Science; Vol. 3480).

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

TY - GEN

T1 - Lateral interactions in O/Pt(111) : Density functional theory and kinetic Monte Carlo

AU - Jansen, A.P.J.

AU - Offermans, W.K.

PY - 2005

Y1 - 2005

N2 - 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.

AB - 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.

U2 - 10.1007/11424758_106

DO - 10.1007/11424758_106

M3 - Conference contribution

SN - 978-3-540-25860-5

T3 - Lecture Notes in Computer Science

SP - 1020

EP - 1029

BT - Computational Science and Its Applications – ICCSA 2005, International Conference, Singapore, May 9-12, 2005, Proceedings

A2 - Goos, G.

A2 - Hartmanis, J.

A2 - Leeuwen, J. van

PB - Springer

CY - Berlin / Heidelberg

ER -

Jansen APJ, Offermans WK. Lateral interactions in O/Pt(111) : Density functional theory and kinetic Monte Carlo. In Goos G, Hartmanis J, Leeuwen JV, editors, Computational Science and Its Applications – ICCSA 2005, International Conference, Singapore, May 9-12, 2005, Proceedings. Berlin / Heidelberg: Springer. 2005. p. 1020-1029. (Lecture Notes in Computer Science). https://doi.org/10.1007/11424758_106