### Abstract

Original language | English |
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Title of host publication | Computational Science and Its Applications – ICCSA 2005, International Conference, Singapore, May 9-12, 2005, Proceedings |

Editors | G. Goos, J. Hartmanis, J. van Leeuwen |

Place of Publication | Berlin / Heidelberg |

Publisher | Springer |

Pages | 1020-1029 |

ISBN (Print) | 978-3-540-25860-5 |

DOIs | |

Publication status | Published - 2005 |

Event | 2005 International Conference on Computational Science and Its Applications (ICCSA 2005) - Singapore, Singapore Duration: 9 May 2005 → 12 May 2005 |

### Publication series

Name | Lecture Notes in Computer Science |
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Volume | 3480 |

ISSN (Print) | 0302-9743 |

### Conference

Conference | 2005 International Conference on Computational Science and Its Applications (ICCSA 2005) |
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Abbreviated title | ICCSA 2005 |

Country | Singapore |

City | Singapore |

Period | 9/05/05 → 12/05/05 |

### Fingerprint

### Cite this

*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

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*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.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-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 -