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Modelization of the \(\hbox {H}_{2}\) adsorption on graphene and molecular dynamics simulation

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Abstract

In the search for efficient molecular dynamics simulation models both simplicity and acceptable accuracy matter. In the present study, a model of the graphene-\(\hbox {H}_2\) physisorption system is used to explore its performance and limitations under canonical NVT and microcanonical NVE simulation conditions. The model implies several simplifications that can be summarized in (a) a single ideal planar frozen graphene-like layer of C atoms, (b) rigid rotor \(\hbox {H}_2\) molecules and (c) interaction potentials written as C–H2 and \(\hbox {H}_2\)–\(\hbox {H}_2\) site–site Improved Lennard-Jones potentials parameterized to reproduce DFT calculations. This model can be used in a variety of molecular dynamics simulation conditions, both in NVT and NVE ensembles. Such simulations lead to the formation of a single layer of adsorbed \(\hbox {H}_2\) molecules in dynamically stable equilibrium with a fluid-phase region. In addition, the incipient formation of secondary layers for high-density conditions is also observed. Some properties as average pressure, temperatures and fluid-phase densities are discussed as well as possible improvements of the model.

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Acknowledgements

N. F. -L. acknowledges financial support from Fondazione Cassa di Risparmio di Perugia (P 2014/1255, ACT 2014/6167) and the OU Supercomputing Center for Education and Research (OSCER) at the University of Oklahoma (OU) for the computing time. M. A. acknowledges financial support from the Ministerio de Educacion y Ciencia (Spain, Project CTQ2013-41307-P) and the Generalitat de Catalunya (2009SGR-17). M. B. Y. acknowledges the EACEA for an Erasmus Mundus grant in the 159680-1-2004-ES ERA MUNDUS-EMMC TCCM.

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Authors and Affiliations

  1. Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, Perugia, Italy

    N. Faginas-Lago

  2. Institut de Ciencia Molecular (ICMol), Universitat de València, Valencia, Spain

    J. Sánchez-Marín, I. G. Cuesta & Alfredo Sánchez de Merás

  3. Departament de Ciència de Materials i Química Física, IQTCB, Universitat de Barcelona, Barcelona, Spain

    M. Albertí

  4. Department of Chemistry, International University of Business Agriculture and Technology, Dhaka, Bangladesh

    Md Bin Yeamin

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  1. N. Faginas-Lago
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Correspondence to N. Faginas-Lago or Alfredo Sánchez de Merás.

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Published as part of the special collection of articles derived from the 10th Congress on Electronic Structure: Principles and Applications (ESPA-2016).

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Faginas-Lago, N., Yeamin, M.B., Sánchez-Marín, J. et al. Modelization of the \(\hbox {H}_{2}\) adsorption on graphene and molecular dynamics simulation. Theor Chem Acc 136, 91 (2017). https://doi.org/10.1007/s00214-017-2110-2

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