Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters
Gas clathrate hydrate solid materials, ubiquitous in nature as found either on the ocean floor, permafrost on the Earth, or in extraterrestrial planets and comets, are also technologically relevant, for example, in energy storage or carbon dioxide sequestration. Nitrogen hydrate, in particular, is o...
Published in: | The Journal of Physical Chemistry C |
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ftoskarbordeaux:oai:oskar-bordeaux.fr:20.500.12278/40195 2023-05-15T17:57:56+02:00 Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters MÉTAIS, C. PETUYA, C. ESPERT, S. OLLIVIER, J. MARTIN-GONDRE, L. DESMEDT, A. 2021 https://oskar-bordeaux.fr/handle/20.500.12278/40195 https://doi.org/10.1021/acs.jpcc.1c00244 en eng American Chemical Society 1932-7447 https://oskar-bordeaux.fr/handle/20.500.12278/40195 doi:10.1021/acs.jpcc.1c00244 Clathrate hydrates DFT - Density Functional Theory Structural / thermomechanical properties Energetic properties Chimie/Chimie théorique et/ou physique Chimie/Matériaux Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci] Article de revue 2021 ftoskarbordeaux https://doi.org/10.1021/acs.jpcc.1c00244 2021-05-11T22:30:09Z Gas clathrate hydrate solid materials, ubiquitous in nature as found either on the ocean floor, permafrost on the Earth, or in extraterrestrial planets and comets, are also technologically relevant, for example, in energy storage or carbon dioxide sequestration. Nitrogen hydrate, in particular, is of great interest as a promoter of the kinetics of the methane replacement reaction by carbon dioxide in natural gas hydrates. This hydrate may also appear in the chemistry of planets wherever nitrogen constitutes the majority of the atmosphere. A fine understanding of the stability of this hydrate under various thermodynamic conditions is thus of utmost importance to assess its role in the many fields where it is used. In the present work, we have investigated the structural properties of nitrogen hydrate by means of density functional theory calculations. We show that the lattice parameters strongly depend on the cage occupancy and that sI structure has higher bulk elasticity than the sII structure. An energy analysis reveals the key role played by the cage occupancy on the type of hydrate structure formed, which could be used for experimentally estimating the cage occupancy through the lattice parameter measurement. Other/Unknown Material permafrost OSKAR Bordeaux (Open Science Knowledge ARchive) The Journal of Physical Chemistry C 125 11 6433 6441 |
institution |
Open Polar |
collection |
OSKAR Bordeaux (Open Science Knowledge ARchive) |
op_collection_id |
ftoskarbordeaux |
language |
English |
topic |
Clathrate hydrates DFT - Density Functional Theory Structural / thermomechanical properties Energetic properties Chimie/Chimie théorique et/ou physique Chimie/Matériaux Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci] |
spellingShingle |
Clathrate hydrates DFT - Density Functional Theory Structural / thermomechanical properties Energetic properties Chimie/Chimie théorique et/ou physique Chimie/Matériaux Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci] MÉTAIS, C. PETUYA, C. ESPERT, S. OLLIVIER, J. MARTIN-GONDRE, L. DESMEDT, A. Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters |
topic_facet |
Clathrate hydrates DFT - Density Functional Theory Structural / thermomechanical properties Energetic properties Chimie/Chimie théorique et/ou physique Chimie/Matériaux Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci] |
description |
Gas clathrate hydrate solid materials, ubiquitous in nature as found either on the ocean floor, permafrost on the Earth, or in extraterrestrial planets and comets, are also technologically relevant, for example, in energy storage or carbon dioxide sequestration. Nitrogen hydrate, in particular, is of great interest as a promoter of the kinetics of the methane replacement reaction by carbon dioxide in natural gas hydrates. This hydrate may also appear in the chemistry of planets wherever nitrogen constitutes the majority of the atmosphere. A fine understanding of the stability of this hydrate under various thermodynamic conditions is thus of utmost importance to assess its role in the many fields where it is used. In the present work, we have investigated the structural properties of nitrogen hydrate by means of density functional theory calculations. We show that the lattice parameters strongly depend on the cage occupancy and that sI structure has higher bulk elasticity than the sII structure. An energy analysis reveals the key role played by the cage occupancy on the type of hydrate structure formed, which could be used for experimentally estimating the cage occupancy through the lattice parameter measurement. |
format |
Other/Unknown Material |
author |
MÉTAIS, C. PETUYA, C. ESPERT, S. OLLIVIER, J. MARTIN-GONDRE, L. DESMEDT, A. |
author_facet |
MÉTAIS, C. PETUYA, C. ESPERT, S. OLLIVIER, J. MARTIN-GONDRE, L. DESMEDT, A. |
author_sort |
MÉTAIS, C. |
title |
Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters |
title_short |
Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters |
title_full |
Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters |
title_fullStr |
Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters |
title_full_unstemmed |
Nitrogen Hydrate Cage Occupancy and Bulk Modulus Inferred from Density Functional Theory-Derived Cell Parameters |
title_sort |
nitrogen hydrate cage occupancy and bulk modulus inferred from density functional theory-derived cell parameters |
publisher |
American Chemical Society |
publishDate |
2021 |
url |
https://oskar-bordeaux.fr/handle/20.500.12278/40195 https://doi.org/10.1021/acs.jpcc.1c00244 |
genre |
permafrost |
genre_facet |
permafrost |
op_relation |
1932-7447 https://oskar-bordeaux.fr/handle/20.500.12278/40195 doi:10.1021/acs.jpcc.1c00244 |
op_doi |
https://doi.org/10.1021/acs.jpcc.1c00244 |
container_title |
The Journal of Physical Chemistry C |
container_volume |
125 |
container_issue |
11 |
container_start_page |
6433 |
op_container_end_page |
6441 |
_version_ |
1766166443436539904 |