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Adsorption on (Ni-H2, Pd-H2, Pt-H2) Metal-Hydrogen Interaction: DFT Approach

Received: 23 October 2016     Accepted: 26 December 2016     Published: 20 January 2017
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Abstract

Our aim is to find the kind of adsorption (physisorption or chemisorption) existent, where the interaction of one metal atom (Ni, Pd, Pt) with one hydrogen molecule is achieved for modeling potential energy surface using DFT approach. This molecular modeling is developed when attacking a metal atom with a hydrogen molecule. Attack starts at 10 Å considered as infinite distance for determining the energies step by step of 1 Å approaches of hydrogen to metal. The new metal–hydrogen molecule also called complex or intermediary is located at the minimum between the attractive and repulsive part of the potential energy curve of interaction. The adsorption energy and equilibrium distance corresponds to insert metal atoms in gas molecules. This study analyzes the interaction metal-hydrogen and compares with other researches. The metal-hydrogen interaction is at least useful in high-tech electronic materials, fuel cells, hydrogen batteries, and catalysis.

Published in American Journal of Quantum Chemistry and Molecular Spectroscopy (Volume 1, Issue 1)
DOI 10.11648/j.ajqcms.20170101.12
Page(s) 7-20
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2017. Published by Science Publishing Group

Keywords

Density Functional Theory, Potential Energy Curve, Adsorption, Physisorption Chemisorption

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Cite This Article
  • APA Style

    Juan Manuel Larrea Munguía, Juan Horacio Pacheco Sánchez, Federico del Razo López. (2017). Adsorption on (Ni-H2, Pd-H2, Pt-H2) Metal-Hydrogen Interaction: DFT Approach. American Journal of Quantum Chemistry and Molecular Spectroscopy, 1(1), 7-20. https://doi.org/10.11648/j.ajqcms.20170101.12

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    ACS Style

    Juan Manuel Larrea Munguía; Juan Horacio Pacheco Sánchez; Federico del Razo López. Adsorption on (Ni-H2, Pd-H2, Pt-H2) Metal-Hydrogen Interaction: DFT Approach. Am. J. Quantum Chem. Mol. Spectrosc. 2017, 1(1), 7-20. doi: 10.11648/j.ajqcms.20170101.12

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    AMA Style

    Juan Manuel Larrea Munguía, Juan Horacio Pacheco Sánchez, Federico del Razo López. Adsorption on (Ni-H2, Pd-H2, Pt-H2) Metal-Hydrogen Interaction: DFT Approach. Am J Quantum Chem Mol Spectrosc. 2017;1(1):7-20. doi: 10.11648/j.ajqcms.20170101.12

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  • @article{10.11648/j.ajqcms.20170101.12,
      author = {Juan Manuel Larrea Munguía and Juan Horacio Pacheco Sánchez and Federico del Razo López},
      title = {Adsorption on (Ni-H2, Pd-H2, Pt-H2) Metal-Hydrogen Interaction: DFT Approach},
      journal = {American Journal of Quantum Chemistry and Molecular Spectroscopy},
      volume = {1},
      number = {1},
      pages = {7-20},
      doi = {10.11648/j.ajqcms.20170101.12},
      url = {https://doi.org/10.11648/j.ajqcms.20170101.12},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajqcms.20170101.12},
      abstract = {Our aim is to find the kind of adsorption (physisorption or chemisorption) existent, where the interaction of one metal atom (Ni, Pd, Pt) with one hydrogen molecule is achieved for modeling potential energy surface using DFT approach. This molecular modeling is developed when attacking a metal atom with a hydrogen molecule. Attack starts at 10 Å considered as infinite distance for determining the energies step by step of 1 Å approaches of hydrogen to metal. The new metal–hydrogen molecule also called complex or intermediary is located at the minimum between the attractive and repulsive part of the potential energy curve of interaction. The adsorption energy and equilibrium distance corresponds to insert metal atoms in gas molecules. This study analyzes the interaction metal-hydrogen and compares with other researches. The metal-hydrogen interaction is at least useful in high-tech electronic materials, fuel cells, hydrogen batteries, and catalysis.},
     year = {2017}
    }
    

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    T1  - Adsorption on (Ni-H2, Pd-H2, Pt-H2) Metal-Hydrogen Interaction: DFT Approach
    AU  - Juan Manuel Larrea Munguía
    AU  - Juan Horacio Pacheco Sánchez
    AU  - Federico del Razo López
    Y1  - 2017/01/20
    PY  - 2017
    N1  - https://doi.org/10.11648/j.ajqcms.20170101.12
    DO  - 10.11648/j.ajqcms.20170101.12
    T2  - American Journal of Quantum Chemistry and Molecular Spectroscopy
    JF  - American Journal of Quantum Chemistry and Molecular Spectroscopy
    JO  - American Journal of Quantum Chemistry and Molecular Spectroscopy
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    PB  - Science Publishing Group
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    UR  - https://doi.org/10.11648/j.ajqcms.20170101.12
    AB  - Our aim is to find the kind of adsorption (physisorption or chemisorption) existent, where the interaction of one metal atom (Ni, Pd, Pt) with one hydrogen molecule is achieved for modeling potential energy surface using DFT approach. This molecular modeling is developed when attacking a metal atom with a hydrogen molecule. Attack starts at 10 Å considered as infinite distance for determining the energies step by step of 1 Å approaches of hydrogen to metal. The new metal–hydrogen molecule also called complex or intermediary is located at the minimum between the attractive and repulsive part of the potential energy curve of interaction. The adsorption energy and equilibrium distance corresponds to insert metal atoms in gas molecules. This study analyzes the interaction metal-hydrogen and compares with other researches. The metal-hydrogen interaction is at least useful in high-tech electronic materials, fuel cells, hydrogen batteries, and catalysis.
    VL  - 1
    IS  - 1
    ER  - 

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Author Information
  • Division of Postgraduate Studies and Research, Technological Institute of Toluca, Metepec, México

  • Division of Postgraduate Studies and Research, Technological Institute of Toluca, Metepec, México

  • Division of Postgraduate Studies and Research, Technological Institute of Toluca, Metepec, México

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