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Molecular Dynamics Study of Molecular and Dissociative Adsorption Using System-Specific Force Fields Based on Ab Initio Calculations: CO/Cu(110) and \(\text {CH}_4/\text {Pt(110)}\)

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Abstract

We present results of quasi-classical trajectory (QCT) calculations of the molecular and dissociative sticking probability of CO on Cu(110), and of \(\text {CH}_4\) on Pt(110)-(2 × 1) respectively. Our QCT calculations make use of reactive force fields (RFF) specifically developed for the systems/processes of interest by fitting of a large set of Density Functional Theory (DFT) total energy data. Through these two selected examples of great importance for a deep understanding of relevant chemical reactions on metal surfaces, we illustrate the potentiality of QCT calculations based on accurate RFFs built on ab initio data.

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Notes

  1. Quasi-classical is used instead of simply classical, to refer to those trajectory calculations in which the quantized initial roto-vibrational energy of the molecules is taken into account.

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Acknowledgements

This work was supported by the Consejo National de Investigationes Científicas Técnicas (CONICET) and Ministerio de Educación, Cultura, Ciencia y Tecnología (ME) of Argentina and the Swiss National Science Foundation under the Argentinian-Swiss Joint Research Program (ASJRP) project Nr. IZSAZ2-173328 as well as the ANPCyT project PICT N 2750 (ME-Argentina), and the UNR project PID ING534. Ths authors acknowledge computer time provided by CCT-Rosario Computational Center, and Centro de Simulación Computacional para Aplicaciones Tecnológicas (CSC), members of the High Performance Computing National System (SNCAD, ME-Argentina).

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Authors and Affiliations

  1. Instituto de Física Rosario, Rosario, Argentina

    Giulia N. Seminara, Iván F. Peludhero, Alejandra E. Martínez & H. Fabio Busnengo

  2. Ecole Normal Supérieure de Lyon, Lyon, France

    Wei Dong

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  1. Giulia N. Seminara
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  2. Iván F. Peludhero
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  3. Wei Dong
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  4. Alejandra E. Martínez
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  5. H. Fabio Busnengo
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Correspondence to H. Fabio Busnengo.

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Seminara, G.N., Peludhero, I.F., Dong, W. et al. Molecular Dynamics Study of Molecular and Dissociative Adsorption Using System-Specific Force Fields Based on Ab Initio Calculations: CO/Cu(110) and \(\text {CH}_4/\text {Pt(110)}\). Top Catal 62, 1044–1052 (2019). https://doi.org/10.1007/s11244-019-01196-9

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