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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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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
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article
Composition-dependent morphologies of CeO2 nanoparticles in the presence of Co-adsorbed H2O and CO2
Abstract
<p>Catalytic activity is affected by surface morphology, and specific surfaces display greater activity than others. A key challenge is to define synthetic strategies to enhance the expression of more active surfaces and to maintain their stability during the lifespan of the catalyst. In this work, we outline an ab initio approach, based on density functional theory, to predict surface composition and particle morphology as a function of environmental conditions, and we apply this to CeO<sub>2</sub> nanoparticles in the presence of co-adsorbed H<sub>2</sub>O and CO<sub>2</sub> as an industrially relevant test case. We find that dissociative adsorption of both molecules is generally the most favourable, and that the presence of H<sub>2</sub>O can stabilise co-adsorbed CO<sub>2</sub>. We show that changes in adsorption strength with temperature and adsorbate partial pressure lead to significant changes in surface stability, and in particular that co-adsorption of H<sub>2</sub>O and CO<sub>2</sub> stabilizes the {100} and {110} surfaces over the {111} surface. Based on the changes in surface free energy induced by the adsorbed species, we predict that cuboidal nanoparticles are favoured in the presence of co-adsorbed H<sub>2</sub>O and CO<sub>2</sub>, suggesting that cuboidal particles should experience a lower thermodynamic driving force to reconstruct and thus be more stable as catalysts for processes involving these species.</p>