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

Juan Manuel Larrea Munguía; Juan Horacio Pacheco Sánchez; Federico del Razo López

doi:doi:10.11648/j.ajqcms.20170101.12

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

Juan Manuel Larrea Munguía, Juan Horacio Pacheco Sánchez, Federico del Razo López

Published in American Journal of Quantum Chemistry and Molecular Spectroscopy (Volume 1, Issue 1)

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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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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TY  - JOUR
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
SP  - 7
EP  - 20
PB  - Science Publishing Group
SN  - 2994-7308
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

Juan Manuel Larrea Munguía

Division of Postgraduate Studies and Research, Technological Institute of Toluca, Metepec, México
Juan Horacio Pacheco Sánchez

Division of Postgraduate Studies and Research, Technological Institute of Toluca, Metepec, México
Federico del Razo López

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

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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

Copy | Download

@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}
}

Copy | Download

TY  - JOUR
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
SP  - 7
EP  - 20
PB  - Science Publishing Group
SN  - 2994-7308
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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