Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics
Density functional theory calculations have been performed on a range of magnesium and magnesium hydride nanoclusters to examine the 1 bar desorption temperatures. The vibrational entropies and enthalpies are calculated for each cluster, within the harmonic approximation, which permits calculation o...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2012
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| Online Access: | http://pubs.acs.org/doi/abs/10.1021/jp306613t http://hdl.handle.net/20.500.11937/35096 |
| _version_ | 1848754402172600320 |
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| author | Buckley, A. Carter, Damien Sheppard, Drew Buckley, Craig |
| author_facet | Buckley, A. Carter, Damien Sheppard, Drew Buckley, Craig |
| author_sort | Buckley, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Density functional theory calculations have been performed on a range of magnesium and magnesium hydride nanoclusters to examine the 1 bar desorption temperatures. The vibrational entropies and enthalpies are calculated for each cluster, within the harmonic approximation, which permits calculation of the desorption Gibbs free energy of reaction. For the bulk system, good agreement is found with experiment for the desorption temperature and a range of structural and electronic properties. For the nanoparticulate systems, we report binding energies, along with desorption reaction entropies and enthalpies. The finite-temperature effects on the vibrational energies of all system sizes are examined, and the findings suggest that the harmonic approximation is too restricted to account for the experimentally observed reductions in the nanoparticulate reaction enthalpies. |
| first_indexed | 2025-11-14T08:39:50Z |
| format | Journal Article |
| id | curtin-20.500.11937-35096 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:39:50Z |
| publishDate | 2012 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-350962019-02-19T05:36:14Z Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics Buckley, A. Carter, Damien Sheppard, Drew Buckley, Craig Density functional theory calculations have been performed on a range of magnesium and magnesium hydride nanoclusters to examine the 1 bar desorption temperatures. The vibrational entropies and enthalpies are calculated for each cluster, within the harmonic approximation, which permits calculation of the desorption Gibbs free energy of reaction. For the bulk system, good agreement is found with experiment for the desorption temperature and a range of structural and electronic properties. For the nanoparticulate systems, we report binding energies, along with desorption reaction entropies and enthalpies. The finite-temperature effects on the vibrational energies of all system sizes are examined, and the findings suggest that the harmonic approximation is too restricted to account for the experimentally observed reductions in the nanoparticulate reaction enthalpies. 2012 Journal Article http://hdl.handle.net/20.500.11937/35096 http://pubs.acs.org/doi/abs/10.1021/jp306613t American Chemical Society restricted |
| spellingShingle | Buckley, A. Carter, Damien Sheppard, Drew Buckley, Craig Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics |
| title | Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics |
| title_full | Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics |
| title_fullStr | Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics |
| title_full_unstemmed | Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics |
| title_short | Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics |
| title_sort | density functional theory calculations of magnesium hydride: a comparison of bulk and nanoparticle thermodynamics |
| url | http://pubs.acs.org/doi/abs/10.1021/jp306613t http://hdl.handle.net/20.500.11937/35096 |