Building Ceramic Metamaterials from Nanoparticles: A combined Modelling, Tomography and In-situ Loading Study.
Lead Research Organisation:
University of Bath
Department Name: Chemistry
Abstract
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Publications
Bhatta U
(2013)
Morphology and Surface Analysis of Pure and Doped Cuboidal Ceria Nanoparticles
in The Journal of Physical Chemistry C
Bhatta UM
(2012)
Cationic surface reconstructions on cerium oxide nanocrystals: an aberration-corrected HRTEM study.
in ACS nano
Jeyaranjan A
(2018)
Morphology and Crystal Planes Effects on Supercapacitance of CeO 2 Nanostructures: Electrochemical and Molecular Dynamics Studies
in Particle & Particle Systems Characterization
Molinari M
(2012)
Water Adsorption and Its Effect on the Stability of Low Index Stoichiometric and Reduced Surfaces of Ceria
in The Journal of Physical Chemistry C
Sayle T
(2012)
Strain and Architecture-Tuned Reactivity in Ceria Nanostructures; Enhanced Catalytic Oxidation of CO to CO 2
in Chemistry of Materials
Sayle TX
(2013)
Environment-mediated structure, surface redox activity and reactivity of ceria nanoparticles.
in Nanoscale
Sayle TX
(2014)
Mechanical properties of mesoporous ceria nanoarchitectures.
in Physical chemistry chemical physics : PCCP
Sayle TX
(2014)
Visualizing the enhanced chemical reactivity of mesoporous ceria; simulating templated crystallization in silica scaffolds at the atomic level.
in Journal of the American Chemical Society
Shapley T
(2013)
Atomistic Modeling of the Sorption Free Energy of Dioxins at Clay-Water Interfaces
in The Journal of Physical Chemistry C
| Description | Library of Model Atomistic Structures of materials is crucial for the quantification and prediction of their physical, chemical, and mechanical properties. However, advanced functional (nano)materials are becoming so complex, significant time can be spent generating models with potential repetition of efforts between research groups. In this project we have generated a variety of model oxide structures including nanoparticles, nanorods, nanosheets and nanoporous materials. In addition, the models include complex microstructures such as intrinsic and extrinsic point defects, dislocations and grain-boundaries. The models are held as atom coordinates. We have also undertaken investigations of the properties of some of the key interfaces, and for example, have developed new protocols to identify reactivity of such complex interfaces. In other studies, we have predicted valuable data on the role of water on the surface properties of cerium oxide, a particular important material for catalysis. The data was later confirmed by an experimental group (J. Phys. Chem. C, 2012, 116 (36), 19419). This highlights the predictive power of exploiting computer simulations. |
| Exploitation Route | The library represents a valuable resource that will enable others to investigate the effect of microstructure and composition on a range of properties not considered in the grant, for example, thermal conductivity. However, as the procedure to generate this complex nano and meso structures is in place, researchers will also be able to generate whatever model they wish with different symmetry and using different material. |
| Sectors | Chemicals,Energy,Environment |
| Description | Impact is to generate understanding of the reactivity of nanoparticles, which has been used by other experimental components (University of Orlando, US, and University of Sheffield, UK) of the research team to better understand the reactivity of catalysis and usefulness of ceria in nanomedicine. Nanoparticles exploitation in medicine is still in its infancy but extremely promising in cancer research and neurological diseases. |
| Sector | Chemicals,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Transport |
| Impact Types | Societal,Economic |