| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Vegge, Tejs
Technical University of Denmark
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (36/36 displayed)
- 2024Exploring the electronic properties and oxygen vacancy formation in SrTiO 3 under straincitations
- 2024Exploring the electronic properties and oxygen vacancy formation in SrTiO3 under straincitations
- 2023Structural and electronic properties of double wall MoSTe nanotubescitations
- 2022Dual Role of Mo 6 S 8 in Polysulfide Conversion and Shuttle for Mg–S Batteriescitations
- 2022Modeling the Solid Electrolyte Interphase:Machine Learning as a Game Changer?citations
- 2022Phase-Field Investigation of Lithium Electrodeposition at Different Applied Overpotentials and Operating Temperaturescitations
- 2022Dual Role of Mo<sub>6</sub>S<sub>8</sub> in Polysulfide Conversion and Shuttle for Mg–S Batteriescitations
- 2022Modeling the Solid Electrolyte Interphasecitations
- 2021Band structure of MoSTe Janus nanotubescitations
- 2021Band structure of MoSTe Janus nanotubescitations
- 2020Multi‐Electron Reactions Enabled by Anion‐Based Redox Chemistry for High‐Energy Multivalent Rechargeable Batteriescitations
- 2020Materials for hydrogen-based energy storage – past, recent progress and future outlookcitations
- 2020Multi-electron reactions enabled by anion-participated redox chemistry for high-energy multivalent rechargeable batteriescitations
- 2020Multi‐electron reactions enabled by anion‐based redox chemistry for high‐energy multivalent rechargeable batteries
- 2019The influence of silica surface groups on the Li-ion conductivity of LiBH4/SiO2 nanocompositescitations
- 2019Improved cycling stability in high-capacity Li-rich vanadium containing disordered rock salt oxyfluoride cathodescitations
- 2018Comparative DFT+U and HSE Study of the Oxygen Evolution Electrocatalysis on Perovskite Oxidescitations
- 2016A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO3 Battery Electrodescitations
- 2016A Density Functional Theory Study of the Ionic and Electronic Transport Mechanisms in LiFeBO 3 Battery Electrodescitations
- 2015Identifying Activity Descriptors for CO2 Electro-Reduction to Methanol on Rutile (110) Surfaces
- 2015Nanoconfined LiBH 4 as a Fast Lithium Ion Conductorcitations
- 2015Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO2 Interface: A Synergetic Computational and Experimental Studycitations
- 2015Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO 2 Interface: A Synergetic Computational and Experimental Studycitations
- 2014Ionic conductivity and the formation of cubic CaH 2 in the LiBH 4 -Ca(BH 4 ) 2 compositecitations
- 2014Ionic conductivity and the formation of cubic CaH2 in the LiBH4-Ca(BH4)2 compositecitations
- 2014Temperature- and Pressure-Induced Changes in the Crystal Structure of Sr(NH3)8Cl2citations
- 2013First Principles Investigation of Zinc-anode Dissolution in Zinc-air Batteriescitations
- 2012The atomic structure of protons and hydrides in Sm1.92Ca0.08Sn2O7-δ pyrochlore from DFT calculations and FTIR spectroscopycitations
- 2012Dynamical Properties of a Ru/MgAl2O4 Catalyst during Reduction and Dry Methane Reformingcitations
- 2010Combined in situ small and wide angle X-ray scattering studies of TiO2 nano-particle annealing to 1023 Kcitations
- 2010Ammonia dynamics in magnesium ammine from DFT and neutron scatteringcitations
- 2010Ammonia dynamics in magnesium ammine from DFT and neutron scatteringcitations
- 2007Nanoscale structural characterization of Mg(NH 3 ) 6 Cl 2 during NH 3 desorption:An in situ small angle X-ray scattering studycitations
- 2007Nanoscale structural characterization of Mg(NH3)6Cl2 during NH3 desorptioncitations
- 2006Dehydrogenation kinetics of air-exposed MgH2/Mg2Cu and MgH2/MgCu2 studied with in situ X-ray powder diffractioncitations
- 2004Dehydrogenation kinetics for pure and nickel-doped magnesium hydride investigated by in-situ, time-resolved powder diffraction (poster)
Places of action
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article
Temperature- and Pressure-Induced Changes in the Crystal Structure of Sr(NH3)8Cl2
Abstract
ABSTRACT: The structural transformations occurring in the crystal structure of strontium chloride octamine, Sr(NH3)8Cl2, as a function of temperature and<br/>pressure of ammonia gas were studied by detailed in situ X-ray powder diffraction (XRPD) and supported by density functional theory (DFT) calculations. Rietveld refinements were used to study the crystal structure of Sr(NH3)8Cl2 in details, and the potential presence of super symmetry is discussed. The Rietveld refinements show that the interatomic distance from the strontium ion to one of the ammonia molecules (Sr−N1) increases from 2.950(7) Å at 275 K to 3.50(6) Å at 322 K at P(NH3) = 2.0 bar. DFT calculations show that only half the energy is required to elongate the Sr−N1 bond from its equilibrium distance compared to the standard Sr−N bonds. The in situ XRPD data show that the a parameter of the unit cell increases relatively more than the b and c parameters during the heating, which is correlated to the crystallographic transformation. The in situ XRPD data show that increasing the heating rate pushes the structural transformation in the crystal structure to higher temperatures by a few kelvin. The in situ XRPD data show that the Sr(NH3)8Cl2 → Sr(NH3)2Cl2 + 6NH3(g) reaction has the lowest transformation temperature for all the studied ammonia pressures. The Sr(NH3)8Cl2 → Sr(NH3)Cl2 + 7NH3(g) reaction also plays a significant role at lower ammonia pressure. For the absorption of ammonia, Sr(NH3)Cl2 + 7NH3(g) → Sr(NH3)8Cl2 was the only observed reaction.<br/>