| People | Locations | Statistics |
|---|---|---|
| Naji, M. |
| |
| Motta, Antonella |
| |
| Aletan, Dirar |
| |
| Mohamed, Tarek |
| |
| Ertürk, Emre |
| |
| Taccardi, Nicola |
| |
| Kononenko, Denys |
| |
| Petrov, R. H. | Madrid |
|
| Alshaaer, Mazen | Brussels |
|
| Bih, L. |
| |
| Casati, R. |
| |
| Muller, Hermance |
| |
| Kočí, Jan | Prague |
|
| Šuljagić, Marija |
| |
| Kalteremidou, Kalliopi-Artemi | Brussels |
|
| Azam, Siraj |
| |
| Ospanova, Alyiya |
| |
| Blanpain, Bart |
| |
| Ali, M. A. |
| |
| Popa, V. |
| |
| Rančić, M. |
| |
| Ollier, Nadège |
| |
| Azevedo, Nuno Monteiro |
| |
| Landes, Michael |
| |
| Rignanese, Gian-Marco |
|
Molinari, Marco
University of Huddersfield
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (17/17 displayed)
- 2024Composition-dependent morphologies of CeO2 nanoparticles in the presence of Co-adsorbed H2O and CO2citations
- 2024Composition-dependent morphologies of CeO 2 nanoparticles in the presence of Co-adsorbed H 2 O and CO 2 : a density functional theory studycitations
- 2022Structure and Properties of Cubic PuH2 and PuH3citations
- 2018Prospects for Engineering Thermoelectric Properties in La 1/3 NbO 3 Ceramics Revealed via Atomic-Level Characterization and Modelingcitations
- 2017Structural, Electronic and Transport Properties of Hybrid SrTiO3-Graphene and Carbon Nanoribbon Interfacescitations
- 2017Structure and properties of some layered U2O5 phasescitations
- 2016Tungsten bronze barium neodymium titanate (Ba 6-3n Nd 8+2n Ti 18 O 54 ) an intrinsic nanostructured material and its defect distributioncitations
- 2016The role of structure and defect chemistry in high-performance thermoelectric bismuth strontium cobalt oxidescitations
- 2016Role of Structure and Defect Chemistry in High-Performance Thermoelectric Bismuth Strontium Cobalt Oxidescitations
- 2016Ba6−3xNd8+2xTi18O54 Tungsten Bronzecitations
- 2016Tungsten Bronze Barium Neodymium Titanate (Ba(6-3n)Nd(8+2n)Ti(18)O(54))citations
- 2013Morphology and surface analysis of pure and doped cuboidal ceria nanoparticlescitations
- 2013Atomistic modeling of the sorption free energy of dioxins at clay-water interfacescitations
- 2012Strain and architecture-tuned reactivity in ceria nanostructures; Enhanced catalytic oxidation of CO to CO2citations
- 2009Damage identification of a 3D full scale steel-concrete composite structure with partial-strength joints at different pseudo-dynamic load levelscitations
- 2009Role and Application of Testing and Computational Techniques in Seismic Engineering
- 2007Finite element model updating of a steel-concrete composite moment-resisting structure with partial strength joints
Places of action
| Organizations | Location | People |
|---|
article
Structure and properties of some layered U2O5 phases
Abstract
<p>U<sub>2</sub>O<sub>5</sub> is the boundary composition between the fluorite and the layered structures of the UO<sub>2→3</sub> system and the least studied oxide in the group. δ-U<sub>2</sub>O<sub>5</sub> is the only layered structure proposed so far experimentally, although evidence of fluorite-based phases has also been reported. Our DFT work explores possible structures of U<sub>2</sub>O<sub>5</sub> stoichiometry by starting from existing M<sub>2</sub>O<sub>5</sub> structures (where M is an actinide or transition metal) and replacing the M ions with uranium ions. For all structures, we predicted structural and electronic properties including bulk moduli and band gaps. The majority of structures were found to be less stable than δ-U<sub>2</sub>O<sub>5</sub>. U<sub>2</sub>O<sub>5</sub> in the R-Nb<sub>2</sub>O<sub>5</sub> structure was found to be a competitive structure in terms of stability, whereas U<sub>2</sub>O<sub>5</sub> in the Np<sub>2</sub>O<sub>5</sub> structure was found to be the most stable overall. Indeed, by including the vibrational contribution to the free energy using the frequencies obtained from the optimized unit cells we predict that Np<sub>2</sub>O<sub>5</sub> structured U<sub>2</sub>O<sub>5</sub> is the most thermodynamically stable under ambient conditions. δ-U<sub>2</sub>O<sub>5</sub> only becomes more stable at high temperatures and/or pressures. This suggests that a low-temperature synthesis route should be tested and so potentially opens a new avenue of research for pentavalent uranium oxides.</p>