Structure. relevant. Example. What atomic. How can the. Research

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Patrick Daniel
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$combine methods like X ray or neutron diffraction that enables determination of the$ atomic arrangement of crystalline solids, with chemical/physical characterization methods.

atomic arrangement of crystalline solids, with chemical/physical characterization methods.

structure and emerging properties (that eventually are those critical for a given

Such insight can open for tuning of properties or synthesis of novel materials with high

This is highly relevant for future materials for energy storage and conversion, chemical

$at KI, experiments at the European Synchrotron in Grenoble, neutron diffraction at IFE,$ Kjeller, and participation in ongoing projects with partners in Scandinavia and Europe.

Kjeller, and participation in ongoing projects with partners in Scandinavia and Europe.

Can new properties emerge in perovskite oxides with platinaa group cations?

How can electronic properties of oxides be modified via introduction of other anions?

How can the activity of Co oxide based catalysts be enhanced by substitutions?

How and why do properties change from bulk to nanoparticles to ultrathin coatings?

Synthesis methods for either oxides or intermetallics To characterize physical

equipment; and use modern software for data analysis Nafuma team and work closely with

1 Structure property studies; intermetallics and functional oxides In this project you will combine methods like X ray or neutron diffraction that enables determination of the atomic arrangement of crystalline solids, with chemical/physical characterization methods. The objective is to identify and understandd the interplay between chemistry, crystal structure and emerging properties (that eventually are those critical for a given application). Such insight can open for tuning of properties or synthesis of novel materials with high performance. This is highly relevant for future materials for energy storage and conversion, chemical processing, sensors and many other applications. The project will involve extensive use of advanced instrumentation in the RECX X ray lab at KI, experiments at the European Synchrotron in Grenoble, neutron diffraction at IFE, Kjeller, and participation in ongoing projects with partners in Scandinavia and Europe. The experimental studies may be combined with DFT modeling if desired. Can new properties emerge in perovskite oxides with platinaa group cations? What atomic arrangements can provide high Li / /Na ionic transport for use in batteries? How can electronic properties of oxides be modified via introduction of other anions? How can magnetostructural transitions provide efficient solids for refrigeration? How can the activity of Co oxide based catalysts be enhanced by substitutions? How can II VI semiconductors be modified by dopants or via solid solutions? How and why do properties change from bulk to nanoparticles to ultrathin coatings? To use advanced tools in X ray (and neutron) scattering for structure determination Synthesis methods for either oxides or intermetallics To characterize physical properties, study thermal stability, or catalytic activity To design and build special equipment; and use modern software for data analysis Nafuma team and work closely with the researchers Example of instrumentation: physical property measurement system (PPMS) for measuring of magnetization. Resistivity, heat capacity, thermal conductivity (left); crystal structure of an oxide with three types of different coordination polyhedra with transition metal cations, yielding special magnetic and electronic interactions (right). group: NAFUMA ; Contact: helmerf@kjemi.uio.no

Computational materials design and characterisation for functional materials D Density functional theory

understand the relationships of a material s atomic and molecular structure with its properties and

In NAFUMA we target better performing materials; photovoltaics, catalysts, thin films/coatings,

etc. Modeling allows us to develop new, better performing, and more cost effective materials faster and

The project will involve extensivee use of advanced computational tools available in our group and the

The theoretical studies may be combined with experimental work if desired.

How to find fast Li/Na conductive electrode materials by theoretical simulation?

Identify active precursors for atomic layer deposition and their reactivity at the surfaces Explore the

modified by chemical substitutions or pressure?

classical molecular dynamics Identify chemical composition at surfaces and at inner part of a system; or

2 Computational materials design and characterisation for functional materials D Density functional theory is a modeling and simulation tool to allow researchers in materials science and chemistry to predict and understand the relationships of a material s atomic and molecular structure with its properties and behavior. In NAFUMA we target better performing materials; photovoltaics, catalysts, thin films/coatings, microporous materials, metals and alloys, batteries, sensors, multiferroics, nanoparticles and surfaces, etc. Modeling allows us to develop new, better performing, and more cost effective materials faster and more efficiently than with synthesis, tests and experimentation alone. The project will involve extensivee use of advanced computational tools available in our group and the simulations are executed in the supercomputer facility available in Norway. The theoretical studies may be combined with experimental work if desired. How can we alter the properties of materials by nanoengineering? How to find fast Li/Na conductive electrode materials by theoretical simulation? Why does chemical composition at a surface differ from the inner part of the material? Identify active precursors for atomic layer deposition and their reactivity at the surfaces Explore the new intermediate band gap material for PV applications How is the electronic structure of a material modified by chemical substitutions or pressure? What you may learn: How to use the DFT to find/characterize functional materials Combine DFT along with classical molecular dynamics Identify chemical composition at surfaces and at inner part of a system; or become able to model chemical reactions and pathway, diffusion or molecular absorption and transitionn states Become able to predict stability and performancee of known and new compounds; e.g. new electrode materials for Na and thermodynamical stability of materials batteries Deeper insight in defect NAFUMA group and work closely with the experimentalists Type of project: Computer modelling in materials sciencee group: NAFUMA Contact: : or no

Nanoparticles fundamentals and applicati ons In this project focus is put on the development of well-defined nanoparticles with controlled

The synthesized particles are utilized for applied purposes within NOx abatement catalysis, cancer therapy and eco-toxicological studies.

in-situ experiments to understandd particle nucleation- and growth mechanisms.

$Inert handling and Schlenk-line glass ware, high speed centrifuges, dynamic light scattering (DLS), powder X-ray diffraction (XRD), high$ $total scattering analysis, density functional theory (DFT), small angle X-ray diffraction (SAXS), catalytic and biological testing in$ Ni particle size: ~ 5.1 ± 1.0 nm. Right: Magnetizationn data collected with PPMS.

Ni particle size: ~ 5.1 ± 1.0 nm. Right: Magnetizationn data collected with PPMS.

What synthesis conditions are of importance in order to produce well-defined nanoparticles?

How does the atomic arrangement relax when nanoparticle size decrease, and what is the element distribution?

3 Nanoparticles fundamentals and applicati ons In this project focus is put on the development of well-defined nanoparticles with controlled particle size and narrow size distribution (monodispersed particles), morphology, structural arrangement and element distribution. The synthesized particles are utilized for applied purposes within NOx abatement catalysis, cancer therapy and eco-toxicological studies. In addition we perform fundamental investigations related to electronic properties, detailed structural analysis of atomic arrangement and in-situ experiments to understandd particle nucleation- and growth mechanisms. Depending on the profile of the project various experimental techniques become relevant. Inert handling and Schlenk-line glass ware, high speed centrifuges, dynamic light scattering (DLS), powder X-ray diffraction (XRD), high resolution scanning electron microscopy (cold FE-SEM), physical property measurements (PPMS), synchrotron X-ray diffraction (SR-XRD) and total scattering analysis, density functional theory (DFT), small angle X-ray diffraction (SAXS), catalytic and biological testing in collaboration with external partners. Left: TEM image of Ni/Al 2 O 3 metal-on-support model catalyst for methanation reaction. Ni particle size: ~ 5.1 ± 1.0 nm. Right: Magnetizationn data collected with PPMS. Information on Ni particle size and amount of metallic nickel on the catalyst. What synthesis conditions are of importance in order to produce well-defined nanoparticles? How can you influence electronic properties by nano-engineering? How does the atomic arrangement relax when nanoparticle size decrease, and what is the element distribution? How effective are the nanoparticles for NOx abatement catalysis? In what way do the nanoparticles act relative to cancer therapy or eco-toxicity? How do nanoparticles nucleate and what is the growth mechanism? How to use state of the art equipment for synthesis and characterization of nanoparticles In-situ investigations Design and build special equipment for optimization of your experiments How to use modern software for analyzing various data Nafuma team and work closely with the researchers group: NAFUMA ; Contact: a.o.sjastad@kjemi.uio.no

Thin films From an international perspective, we have a unique thin film

and heterostructures of rather complex oxide materials layer deposition

The tasks related to these facilities range from exploratory chemistry, film

materials LaAlO 3 and SrTiO 3 becomes superconducting!

We work with KNbO 3 and KTaO 3 towards other materials to form new types of

Thin film batteries Thin film batteries are applicable for small implantable

next generation large scale batteries to come.

cathode materials, electrolytes and anode materials and the main challenge

Hybrid materials Hybrid materials are a new class of compounds consisting

We are world leading in this field and have a desire to push the borders

Our desires range from expanding the type of building blocks to sulphur

4 Thin films From an international perspective, we have a unique thin film laboratory here at UiO where materials ranging from organic such as perovskitess are produced. The main deposition technique is atomic inorganic hybrid materials, oxides and heterostructures of rather complex oxide materials layer deposition (ALD) where the film is built atom by atom. The tasks related to these facilities range from exploratory chemistry, film growth and in situ characterisation, physical characterization, theoretical modelling, and more... A brief outline of some of the master projects that you can be involved in is given below. Please contact us and ask for more specific information where you find your interest. Complex oxide heterostructuress It is not always the material itself that determines the properties. In 2004 it was discovered that the interface between the two insulating materials LaAlO 3 and SrTiO 3 becomes superconducting! Other exotic phenomena can also be obtained. We work with KNbO 3 and KTaO 3 towards other materials to form new types of heterostructures. Thin film batteries Thin film batteries are applicable for small implantable devices or flexible electronics, as well as forming the foundationn of the next generation large scale batteries to come. We are in the fore front of this field and have processes for several cathode materials, electrolytes and anode materials and the main challenge is now in integrating it all into a functional battery. Hybrid materials Hybrid materials are a new class of compounds consisting both of inorganic and organic functional building units. We are world leading in this field and have a desire to push the borders even further. Our desires range from expanding the type of building blocks to sulphur based ones to obtain electronic properties, to continue in developing the infant area of porous metalorganic framework materials (MOF) by thin films, and to produce biocompatible surfaces that control cell growth. This is a wide field with a huge range of applications and collaborators. Conversion materials Imagine the possibility to control the wavelength of light this can enhance the efficiency of solar cells in an easy manner and also enable new types of sensorss for diagnostics. We have good experience in production of efficient photoconverters by controlling the distance and environment between absorbing and luminescent elements. group: NAFUMA ; Contact: ola.nilsen@kjemi.uio.no

$In situ powder diffraction: Filming Chemical Reactions In this project you will use X ray diffraction to look at the chemical structure of materials in real time during chemical reactions!$ The project will involve extensive use of the advanced instrumentation in the RECX X ray lab at KI and may also involve visits to international laboratories (e.g. the European Synchrotron).

The project will involve extensive use of the advanced instrumentation in the RECX X ray lab at KI and may also involve visits to international laboratories (e.g. the European Synchrotron).

5 In situ powder diffraction: Filming Chemical Reactions In this project you will use X ray diffraction to look at the chemical structure of materials in real time during chemical reactions! This can provide us with really useful information on how to develop the future materials for energy storage, chemical processing and many other applications. The project will involve extensive use of the advanced instrumentation in the RECX X ray lab at KI and may also involve visits to international laboratories (e.g. the European Synchrotron). How does the crystal structure of a battery change during charge/discharge? How can we influence the properties of materials by nanoengineering? Where are the active species in a catalyst during reaction? Why do some catalysts stop working? Methods for making the active species more visible Analysis of the crystal structures of functional materials How to use the advancedd equipment in the X ray laboratory X ray crystallography the science of extracting chemical information using X ray diffraction To design and build special equipment for studying chemical reactions How to use modern software for analyzing X ray data Nafuma team and work closely with the researchers Why does nanocrystalline bismuth make a better anode for sodium batteries? In situ powder X ray diffraction gives us the answer: a totally different atomic structure! group: NAFUMA ; Contact: david.wragg@smn.uio.no

Energy storage: Lithium ion/ /Sodium ion batteries, Flow batteries Rechargeable

Lithium ion batteries are commonly used in portable devices and electric

Efficient energy storage is essential for the implementation of intermittent

Rechargeable battery technology can be used to balance electricity supply and

Shortening of the lithium resources might make sodium ion batteries a suitable

The fundamental difference between conventional batteries and flow cells is

NAFUMAA is working with the synthesis and optimization of new electrode

We are aiming for materials with high energy and power density, suitable charge

Batteries are complex systems which require a broad range of expertise within

Material synthesis (solid state chemistry, wet chemistry, sol gel,

$Thermogravimetric Analysis, X ray Diffraction, Scanning Electron Microscopy,$ Broad range of electrochemical characterization techniques.

6 Energy storage: Lithium ion/ /Sodium ion batteries, Flow batteries Rechargeable metal ion batteries are central to our way of life. Lithium ion batteries are commonly used in portable devices and electric vehicles. Efficient energy storage is essential for the implementation of intermittent renewable energy sources (solar, wind...) into the electrical grid. Rechargeable battery technology can be used to balance electricity supply and demand. Shortening of the lithium resources might make sodium ion batteries a suitable technology for large scale stationary energy storage wheree lower energy density is less a concern than cost. Other promising battery technologies such as flow cells are emerging. The fundamental difference between conventional batteries and flow cells is that energy is stored not in the electrode material but in the electrolyte. NAFUMAA is working with the synthesis and optimization of new electrode materials for both lithiumand sodium ion batteries. We are aiming for materials with high energy and power density, suitable charge rates, long cycle life and increased safety. Batteries are complex systems which require a broad range of expertise within material synthesis and characterization. Material synthesis (solid state chemistry, wet chemistry, sol gel, hydrothermal, ball milling) Material characterization (Elementall Analysis, Thermogravimetric Analysis, X ray Diffraction, Scanning Electron Microscopy, Magnetic property measurements) Preparation of electrodes Building testt cells Broad range of electrochemical characterization techniques. Study the structural and chemical evolution of electrode materials under working conditions using synchrotron radiation (European Synchrotron, Grenoble, France) DFT calculations You will become an expert in several of the bullet points above How to characterize your materials using the best methods available How to evaluate batteries and their performancee NAFUMA team and work closely with the researchers group: NAFUMA; Contact: helmerf@kjemi.uio.no or jonas.sottmann@smn.uio.no

Chapter - 8. Summary and Conclusion

Chapter - 8. Summary and Conclusion Chapter - 8 Summary and Conclusion The present research explains the synthesis process of two transition metal oxide semiconductors SnO 2 and V 2 O 5 thin films with different morphologies and studies