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Royal Society of Chemistry 19 – 20 December 2016

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Royal Society of Chemistry 19 – 20 December 2016 Royal Society of Chemistry Solid State Chemistry Group Christmas Meeting Holywell Park, Loughborough University 19th – 20th December 2016 with thanks to our Gold Sponsors: and our Silver Sponsor: 36th Solid State Chemistry Group Meeting, LOUGHBOROUGH UNIVERSITY 19 – 20 December 2016 Holywell Park: Stephenson Lecture Theatre Monday 19th December 2016: TIME SPEAKER TITLE 12:00 – 13:00 Registration/Lunch/Posters (Carvery Buffet) Chair Dr Pooja Panchmatia 13:00 – 13:05 Dr. Pooja Panchmatia Opening Remarks 13:05 – 14:00 Prof. Aron Walsh Light, Camera, Electrons: Ionisation Potentials of Solids (Imperial) 14:00 – 14:20 Jenny Heath Beyond Lithium? Atomic-Scale Insights into Polyanion Cathode (Bath) Materials for Na+ and Mg2+ Rechargeable Batteries 14:20 – 14:40 Neeraj Sharma Using in situ synchrotron X-ray diffraction to understand the Na (UNSW, Australia) insertion/extraction reactions in the Na3V2O2x(PO4)2F3-2x family 14:40 – 15:00 Zhe Liu A novel polymer-assisted LiBH4 composite material for reversible (Glasgow) hydrogen storage 15:00 – 15:20 Paul Brack Ball milling of ferrosilicon powders and their application in (Loughborough) hydrogen generation 15:20 – 15:50 Break/Posters (Severn Room) Chair Prof. Aron Walsh 15:50 – 16:10 Marco Amores (Glasgow) Fast microwave-assisted synthesis and lithium-ion diffusion studies of lithium stuffed garnets 16:10 – 16:30 Aoifa K. Lucid Force field derivation and modelling of LaGaO3 for solid oxide fuel (Trinity College Dublin) cell electrolytes 16:30 – 16:50 J. Felix Shin Perovskite composite cathodes for (Liverpool) intermediate temperature solid oxide fuel cells 16:50 – 17:10 Felicity Taylor Modelling Point Defects and Dopants in LaFeO3 for IT-SOFC (UCL) Applications 17:10 – 17:30 Ali Shehu Defect structure and ionic conductivity of Ytterbium-doped (QMUL) Neodymium pyrochlore oxides 17:30 – 18:05 SSCG AGM 18:05 – 19:15 Posters (Holywell Park – Babbage Exhibition Area) 19:30 Conference Dinner (Burleigh Court) Tuesday 20TH December 2016: TIME SPEAKER TITLE Chair Dr Richard Darton 09:00 – 09:05 Pooja Panchmatia Day 2 Opening Address 09:05 – 10:00 Prof. Matt Rosseinsky Design of Advanced Materials? (Liverpool) 10:00 – 10:20 Partha Jana Synthesis, Crystal Structure and Electronic Structure of the (IIT Kharagpur) Binary Phase Rh2Cd5 10:20 – 10:40 Sergio E. R. Hernandez Molecular dynamics simulations of bio-active phosphate-based (Cardiff) glass surfaces 10:40 – 11:00 Satyam Ladva Crystalline Carbon Nitride Films Deposited at Room (UCL) Temperature 11:00 – 11:30 Break Chair Prof. Matt Rosseinsky 11:30 – 11:50 Daniel Cook Synthesis, characterisation and photocatalytic activity of (Warwick) CoGa2O4 11:50 – 12:10 Ben Coles Structure and magnetic properties of oxychalcogenides (Kent) BaFe2Q2O (Q = S, Se) 12:10 – 12:30 Rachel Fletcher Elucidating framework aluminium distribution in catalytic zeolites (UCL) 12:30 – 12:50 Lee Burton DFT Analysis of the Effect of 2D Materials in Photovoltaic (TKIT-Yokohama) Devices 12:50 – 13:00 Closing remarks 13:00 onwards Lunch Dear delegates, We are delighted to welcome you to Loughborough and to the RSC Solid State Chemistry Group Christmas meeting 2016. We hope you enjoy the meeting. Dr Pooja Panchmatia (Loughborough), Dr Richard Darton (Keele), Dr Jamieson Christie (Loughborough), Dr Sandie Dann (Loughborough), Dr Rob Jackson (Keele) and Dr Caroline Kirk (Loughborough). Plenary Speakers We are delighted to welcome our plenary speakers for this meeting: Prof. Aron Walsh, Imperial College London Prof. Matthew Rosseinsky, University of Liverpool General Information The venue for the meeting is the Stephenson Lecture Theatre in the Sir Dennis Rooke Building (http://www.holywell-park.co.uk/), Holywell Park at Loughborough University. The poster session on the Monday evening will be held in the Babbage Exhibition Area of Holywell Park and poster boards will be available on a ‘first come, first served basis’ with no numbers allocated. We ask all presenters to please take down their posters at the end of the poster session and before the conference dinner. The conference dinner is included as part of the programme and will be held in Burleigh Court at 19:30. Wifi Wifi is available on the Loughborough campus through EDUROAM and you should be able to log in using your home institution details. Acknowledgments The organising committee would like to thank Claire Lowe and Manisha Mistry for all their help in arranging this meeting. Abstracts for Oral Presentations Plenary 1: Light, Camera, Electrons: Ionisation Potentials of Solids Aron Walsh Department of Materials, Imperial College London, UK The absolute energies of electrons in solids determine important chemical and physical processes; however, they are notoriously difficult to measure or calculate. I will present a brief history of the development of the topic over the past century, in particular, on the transition from phenomenological to first-principles theories. By quantifying the bulk and surface contributions to the binding energy of electrons in solids, it is possible to provide deep insights into applications that involve electron transfer. These include photo-catalysis, electrochemical energy storage, and solar cells, where there is high demand for the development of materials with enhanced performance. I will discuss recent examples from my research ranging from polymorphism in titanium dioxide[1,2] to the development of electroactive metal-organic frameworks[3-5]. 1. Scanlon, D. O. et al. Band Alignment of Rutile and Anatase TiO2. Nat. Mater. 12, 798 (2013). 2. Buckeridge, J. et al. Polymorph Engineering of TiO2: Demonstrating How Absolute Reference Potentials Are Determined by Local Coordination. Chem. Mater. 27, 3844 (2015). 3. Butler, K. T., Hendon, C. H. & Walsh, A. Electronic chemical potentials of porous metal-organic frameworks. J. Am. Chem. Soc. 136, 2703 (2014). 4. Nasalevich, M. et al. Electronic origins of photocatalytic activity in d0 metal organic frameworks. Sci. Rep. 6, 23676 (2016). 5. Walsh, A, Butler, K. T. & Hendon, C. H. Chemical principles for electroactive metal-organic frameworks, MRS Bulletin 41, 870 (2016) Beyond Lithium? Atomic-Scale Insights into Polyanion Cathode Materials for Na+ and Mg2+ Rechargeable Batteries Jennifer Heath, Cristina Tealdi, Hungru Chen, M. Saiful Islam [email protected] Department of Chemistry, University of Bath, Bath, BA1 7AY Polyanion compounds such as olivine-structured LiFePO4 have received considerable attention as potential cathode materials for lithium-ion batteries. Over recent years interest in rechargeable batteries that go ‘beyond lithium’ have grown. In particular, Na- ion batteries offer cheaper alternatives for grid storage, and Mg-ion batteries have higher energy densities as a result of the divalently charged Mg ion. We have studied two olivine-structured materials, NaFePO4 and MgFeSiO4. Computational techniques have been used to investigate their atomic-scale properties, [1] including strain effects and ion migration. It was found that applying biaxial strain in the ac direction to NaFePO4 increased the Na-ion diffusion and decreased the formation energy of ‘blocking’ anti-site 2+ defects. [2] The study of MgFeSiO4 predicts a Mg diffusion coefficient similar in magnitude to typical lithium diffusion coefficients for LiFePO4; such favourable diffusion is a desirable property for a Mg-ion cathode material. 1. M. S. Islam and C. A. J. Fisher, Chem. Soc. Rev., 2014, 43, 185. 2. C. Tealdi, J. Heath, M. S. Islam, J. Mater. Chem, 2016, 4, 6998. Using in situ synchrotron X-ray diffraction to understand the Na insertion/extraction reactions in the Na3V2O2x(PO4)2F3-2x family Neeraj Sharma1 1School of Chemistry, UNSW Australia, Sydney NSW 2052, Australia There is a continuous drive for the improvement of batteries to meet the demands of emerging applications. Sodium-ion batteries are considered an attractive alternative to lithium-ion batteries due to the perceived lower cost of the electrodes. In both lithium- and sodium-ion batteries a large proportion of their function arises from the electrodes, and these are in turn mediated by the atomic-scale perturbations or changes in the crystal structure during an electrochemical process (e.g. battery use). The larger sodium ion presents a significant structural challenge – how to reversibly insert/extract sodium from an electrode without major structural changes and the collapse of the structure? A method to understand battery function and improve their performance is to probe the crystal structure evolution in situ while an electrochemical process is occurring inside a battery. This information can lead to the design of electrodes that minimize structural changes during function resulting in a longer life battery. We use in situ X-ray diffraction to literally track the time-resolved evolution of sodium in electrode materials used in rechargeable sodium-ion batteries. With this knowledge we have been able to directly relate electrochemical properties such as capacity and differences in charge/discharge to the content and distribution of sodium in the electrode crystal structure. This presentation will focus on our work on the Na3V2O2x(PO4)2F3-2x cathode family, showing the relationships between sodium site occupancies, charge/discharge of the battery, history of the battery, the original value of x in the composition and the long term structural degradation products. Figure 1 below shows selected 2θ regions of the in situ synchrotron X-ray diffraction data in conjunction with the electrochemical charge/discharge
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