Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density

James Tembei Titah; Coulibaly Wacothon Karime; Josh McLoud

doi:doi:10.11648/j.ijctc.20210901.11

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Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density

James Tembei Titah, Coulibaly Wacothon Karime, Josh McLoud

Published in International Journal of Computational and Theoretical Chemistry (Volume 9, Issue 1)

Received: 9 February 2021 Accepted: 23 February 2021 Published: 3 March 2021

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Abstract

The solid-state structures of Aluminum-Transition Metal (Al₃TM) Alloys (TM = Ti, Sc, Mn, Fe), have been explored in detail using computational electron density methods. Topological analysis of the electron density in Al₃Ti alloys revealed two interesting types of interactions between the atoms in the layered Al₃Ti alloy structure lattice; viz. Al-Al and Al-Ti interactions. Two types of both Al-Al interactions and Al-Ti interactions were observed between the atoms in the same plane (2.725 Å apart), and those on adjacent planes or layers (2.884 Å apart). All interactions in the same plane of the Al₃Ti alloy are stronger than those on adjacent planes, owing to the high values of the electron density and the bond distances between the interacting atoms (Table 1). The Laplacian of the electron density in a plane of the alloy indicates that Ti atoms are polarized towards the Al-atoms thereby transferring most of their valence electron density to Al (Figure 2b). Similar interactions were observed in Al₃Sc alloy but these interactions were weaker than those in Al₃Ti alloy. This signifies that Ti and Al atoms in the alloy are interchangeable or completely miscible, and indicates an increased stability of the alloy compared to Al₃Sc alloy. In addition, analysis of Al₃Mn and Al₃Fe alloys indicate that these alloys were more stable compared to Al₃Ti and Al₃Sc alloys. Furthermore, the thermodynamic studies of Al₃TM alloys (TM = Ti, Sc, Mn, Fe) were investigated. The results confirm the conclusion that Al₃Ti and other Al-based transition metal alloys play little or no active role in the reversible re/dehydrogenation of Ti-doped NaAlH₄. These alloys are thermodynamically stable.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 9, Issue 1)
DOI	10.11648/j.ijctc.20210901.11
Page(s)	1-6
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), 2024. Published by Science Publishing Group

Keywords

Aluminum-transition Metal Alloys, Analysis of Electron Density, DFT Calculations, Atoms in Molecules, Stabilization, Thermodynamics, De/Rehydrogenation

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James Tembei Titah, Coulibaly Wacothon Karime, Josh McLoud. (2021). Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density. International Journal of Computational and Theoretical Chemistry, 9(1), 1-6. https://doi.org/10.11648/j.ijctc.20210901.11

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ACS Style

James Tembei Titah; Coulibaly Wacothon Karime; Josh McLoud. Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density. Int. J. Comput. Theor. Chem. 2021, 9(1), 1-6. doi: 10.11648/j.ijctc.20210901.11

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AMA Style

James Tembei Titah, Coulibaly Wacothon Karime, Josh McLoud. Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density. Int J Comput Theor Chem. 2021;9(1):1-6. doi: 10.11648/j.ijctc.20210901.11

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@article{10.11648/j.ijctc.20210901.11,
  author = {James Tembei Titah and Coulibaly Wacothon Karime and Josh McLoud},
  title = {Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {9},
  number = {1},
  pages = {1-6},
  doi = {10.11648/j.ijctc.20210901.11},
  url = {https://doi.org/10.11648/j.ijctc.20210901.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20210901.11},
  abstract = {The solid-state structures of Aluminum-Transition Metal (Al3TM) Alloys (TM = Ti, Sc, Mn, Fe), have been explored in detail using computational electron density methods. Topological analysis of the electron density in Al3Ti alloys revealed two interesting types of interactions between the atoms in the layered Al3Ti alloy structure lattice; viz. Al-Al and Al-Ti interactions. Two types of both Al-Al interactions and Al-Ti interactions were observed between the atoms in the same plane (2.725 Å apart), and those on adjacent planes or layers (2.884 Å apart). All interactions in the same plane of the Al3Ti alloy are stronger than those on adjacent planes, owing to the high values of the electron density and the bond distances between the interacting atoms (Table 1). The Laplacian of the electron density in a plane of the alloy indicates that Ti atoms are polarized towards the Al-atoms thereby transferring most of their valence electron density to Al (Figure 2b). Similar interactions were observed in Al3Sc alloy but these interactions were weaker than those in Al3Ti alloy. This signifies that Ti and Al atoms in the alloy are interchangeable or completely miscible, and indicates an increased stability of the alloy compared to Al3Sc alloy. In addition, analysis of Al3Mn and Al3Fe alloys indicate that these alloys were more stable compared to Al3Ti and Al3Sc alloys. Furthermore, the thermodynamic studies of Al3TM alloys (TM = Ti, Sc, Mn, Fe) were investigated. The results confirm the conclusion that Al3Ti and other Al-based transition metal alloys play little or no active role in the reversible re/dehydrogenation of Ti-doped NaAlH4. These alloys are thermodynamically stable.},
 year = {2021}
}

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TY  - JOUR
T1  - Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density
AU  - James Tembei Titah
AU  - Coulibaly Wacothon Karime
AU  - Josh McLoud
Y1  - 2021/03/03
PY  - 2021
N1  - https://doi.org/10.11648/j.ijctc.20210901.11
DO  - 10.11648/j.ijctc.20210901.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 1
EP  - 6
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20210901.11
AB  - The solid-state structures of Aluminum-Transition Metal (Al3TM) Alloys (TM = Ti, Sc, Mn, Fe), have been explored in detail using computational electron density methods. Topological analysis of the electron density in Al3Ti alloys revealed two interesting types of interactions between the atoms in the layered Al3Ti alloy structure lattice; viz. Al-Al and Al-Ti interactions. Two types of both Al-Al interactions and Al-Ti interactions were observed between the atoms in the same plane (2.725 Å apart), and those on adjacent planes or layers (2.884 Å apart). All interactions in the same plane of the Al3Ti alloy are stronger than those on adjacent planes, owing to the high values of the electron density and the bond distances between the interacting atoms (Table 1). The Laplacian of the electron density in a plane of the alloy indicates that Ti atoms are polarized towards the Al-atoms thereby transferring most of their valence electron density to Al (Figure 2b). Similar interactions were observed in Al3Sc alloy but these interactions were weaker than those in Al3Ti alloy. This signifies that Ti and Al atoms in the alloy are interchangeable or completely miscible, and indicates an increased stability of the alloy compared to Al3Sc alloy. In addition, analysis of Al3Mn and Al3Fe alloys indicate that these alloys were more stable compared to Al3Ti and Al3Sc alloys. Furthermore, the thermodynamic studies of Al3TM alloys (TM = Ti, Sc, Mn, Fe) were investigated. The results confirm the conclusion that Al3Ti and other Al-based transition metal alloys play little or no active role in the reversible re/dehydrogenation of Ti-doped NaAlH4. These alloys are thermodynamically stable.
VL  - 9
IS  - 1
ER  -

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Author Information

James Tembei Titah

Department of Chemistry-Science & Mathematics, Tabor College, Hillsboro, USA
Coulibaly Wacothon Karime

Department of Mathematics, Physics and Chemistry, University of Peleforo Gon Coulibaly, Korhogo, Ivory Coast
Josh McLoud

Department of Biology-Science & Mathematics, Tabor College, Hillsboro, USA

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James Tembei Titah, Coulibaly Wacothon Karime, Josh McLoud. (2021). Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density. International Journal of Computational and Theoretical Chemistry, 9(1), 1-6. https://doi.org/10.11648/j.ijctc.20210901.11

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James Tembei Titah; Coulibaly Wacothon Karime; Josh McLoud. Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density. Int. J. Comput. Theor. Chem. 2021, 9(1), 1-6. doi: 10.11648/j.ijctc.20210901.11

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AMA Style

James Tembei Titah, Coulibaly Wacothon Karime, Josh McLoud. Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density. Int J Comput Theor Chem. 2021;9(1):1-6. doi: 10.11648/j.ijctc.20210901.11

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@article{10.11648/j.ijctc.20210901.11,
  author = {James Tembei Titah and Coulibaly Wacothon Karime and Josh McLoud},
  title = {Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {9},
  number = {1},
  pages = {1-6},
  doi = {10.11648/j.ijctc.20210901.11},
  url = {https://doi.org/10.11648/j.ijctc.20210901.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20210901.11},
  abstract = {The solid-state structures of Aluminum-Transition Metal (Al3TM) Alloys (TM = Ti, Sc, Mn, Fe), have been explored in detail using computational electron density methods. Topological analysis of the electron density in Al3Ti alloys revealed two interesting types of interactions between the atoms in the layered Al3Ti alloy structure lattice; viz. Al-Al and Al-Ti interactions. Two types of both Al-Al interactions and Al-Ti interactions were observed between the atoms in the same plane (2.725 Å apart), and those on adjacent planes or layers (2.884 Å apart). All interactions in the same plane of the Al3Ti alloy are stronger than those on adjacent planes, owing to the high values of the electron density and the bond distances between the interacting atoms (Table 1). The Laplacian of the electron density in a plane of the alloy indicates that Ti atoms are polarized towards the Al-atoms thereby transferring most of their valence electron density to Al (Figure 2b). Similar interactions were observed in Al3Sc alloy but these interactions were weaker than those in Al3Ti alloy. This signifies that Ti and Al atoms in the alloy are interchangeable or completely miscible, and indicates an increased stability of the alloy compared to Al3Sc alloy. In addition, analysis of Al3Mn and Al3Fe alloys indicate that these alloys were more stable compared to Al3Ti and Al3Sc alloys. Furthermore, the thermodynamic studies of Al3TM alloys (TM = Ti, Sc, Mn, Fe) were investigated. The results confirm the conclusion that Al3Ti and other Al-based transition metal alloys play little or no active role in the reversible re/dehydrogenation of Ti-doped NaAlH4. These alloys are thermodynamically stable.},
 year = {2021}
}

Copy | Download

TY  - JOUR
T1  - Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density
AU  - James Tembei Titah
AU  - Coulibaly Wacothon Karime
AU  - Josh McLoud
Y1  - 2021/03/03
PY  - 2021
N1  - https://doi.org/10.11648/j.ijctc.20210901.11
DO  - 10.11648/j.ijctc.20210901.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 1
EP  - 6
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20210901.11
AB  - The solid-state structures of Aluminum-Transition Metal (Al3TM) Alloys (TM = Ti, Sc, Mn, Fe), have been explored in detail using computational electron density methods. Topological analysis of the electron density in Al3Ti alloys revealed two interesting types of interactions between the atoms in the layered Al3Ti alloy structure lattice; viz. Al-Al and Al-Ti interactions. Two types of both Al-Al interactions and Al-Ti interactions were observed between the atoms in the same plane (2.725 Å apart), and those on adjacent planes or layers (2.884 Å apart). All interactions in the same plane of the Al3Ti alloy are stronger than those on adjacent planes, owing to the high values of the electron density and the bond distances between the interacting atoms (Table 1). The Laplacian of the electron density in a plane of the alloy indicates that Ti atoms are polarized towards the Al-atoms thereby transferring most of their valence electron density to Al (Figure 2b). Similar interactions were observed in Al3Sc alloy but these interactions were weaker than those in Al3Ti alloy. This signifies that Ti and Al atoms in the alloy are interchangeable or completely miscible, and indicates an increased stability of the alloy compared to Al3Sc alloy. In addition, analysis of Al3Mn and Al3Fe alloys indicate that these alloys were more stable compared to Al3Ti and Al3Sc alloys. Furthermore, the thermodynamic studies of Al3TM alloys (TM = Ti, Sc, Mn, Fe) were investigated. The results confirm the conclusion that Al3Ti and other Al-based transition metal alloys play little or no active role in the reversible re/dehydrogenation of Ti-doped NaAlH4. These alloys are thermodynamically stable.
VL  - 9
IS  - 1
ER  -

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