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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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Morris, Russell E.
University of St Andrews
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (30/30 displayed)
- 2024In situ single-crystal X-ray diffraction studies of physisorption and chemisorption of SO2 within a metal-organic framework and its competitive adsorption with watercitations
- 2023In situ single-crystal synchrotron X-ray diffraction studies of biologically active gases in metal-organic frameworkscitations
- 2023Mixed metal-organic framework mixed-matrix membranes : insights into simultaneous moisture-triggered and catalytic delivery of nitric oxide using cryo-scanning electron microscopycitations
- 2023Mixed metal-organic framework mixed-matrix membranes:insights into simultaneous moisture-triggered and catalytic delivery of nitric oxide using cryo-scanning electron microscopycitations
- 2023Synthesis of FeAPO-34 molecular sieve under ionothermal conditioncitations
- 2023Mixed metal-organic framework mixed-matrix membranescitations
- 2022A structural investigation of organic battery anode materials by NMR crystallographycitations
- 2022Synthesis of FeAPO-34 molecular sieve under ionothermal conditioncitations
- 2022How reproducible are surface areas calculated from the BET equation?citations
- 2021Controlled synthesis of large single crystals of metal-organic framework CPO-27-Ni prepared by a modulation approach : in situ single crystal X-ray diffraction studiescitations
- 2021Multifaceted study of the interactions between CPO-27-Ni and polyurethane and their impact on nitric oxide release performancecitations
- 2021Controlled synthesis of large single crystals of metal-organic framework CPO-27-Ni prepared by a modulation approach: in situ single crystal X-ray diffraction studiescitations
- 2020Multifaceted study of the interactions between CPO-27-Ni and polyurethane and their impact on nitric oxide release performancecitations
- 2019A single crystal study of CPO-27 and UTSA-74 for nitric oxide storage and releasecitations
- 2019Vapour-phase-transport rearrangement technique for the synthesis of new zeolitescitations
- 2018Physisorption-induced structural change directing carbon monoxide chemisorption and nitric oxide coordination on hemilabile porous metal organic framework NaNi3(OH)(SIP)2(H2O)5·H2O (SIP = 5-sulfoisophthalate)citations
- 2017Physisorption-induced structural change directing carbon monoxide chemisorption and nitric oxide coordination on hemilabile porous metal organic framework NaNi 3 (OH)(SIP) 2 (H 2 O) 5 ·H 2 O (SIP = 5-sulfoisophthalate)citations
- 2017Physisorption-induced structural change directing carbon monoxide chemisorption and nitric oxide coordination on hemilabile porous metal organic framework NaNi3(OH)(SIP)2(H2O)5·H2O (SIP = 5-sulfoisophthalate)citations
- 2017Assembly-diassembly-organization-reassembly synthesis of zeolites based on cfi-type layerscitations
- 2015Exploiting chemically selective weakness in solids as a route to new porous materialscitations
- 2014Synthesis and structural characterization of a single-crystal to single-crystal transformable coordination polymercitations
- 2014Synthesis and structural characterization of a single-crystal to single-crystal transformable coordination polymercitations
- 2014The effect of pressure on the post-synthetic modification of a nanoporous metal-organic frameworkcitations
- 2013Post-synthetic incorporation of nickel into CPO-27(Mg) to give materials with enhanced permanent porositycitations
- 2012Pair distribution function-derived mechanism of a single-crystal to disordered to single-crystal transformation in a hemilabile metal–organic frameworkcitations
- 2010Comparing quantum-chemical calculation methods for structural investigation of zeolite crystal structures by solid-state NMR spectroscopycitations
- 2010NO-loaded Zn(2+)-exchanged zeolite materials:a potential bifunctional anti-bacterial strategycitations
- 2010In Situ Single-Crystal Diffraction Studies of the Structural Transition of Metal-Organic Framework Copper 5-Sulfoisophthalate, Cu-SIP-3citations
- 2009A novel non-centrosymmetric metallophosphate-borate compound via ionothermal synthesiscitations
- 2001Variable-Temperature Microcrystal X-ray Diffraction Studies of Negative Thermal Expansion in the Pure Silica Zeolite IFRcitations
Places of action
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article
A structural investigation of organic battery anode materials by NMR crystallography
Abstract
V.R.S., A.V.D., A.R.A. R.E.M. and J.M.G.are indebted to the Faraday Institution NEXGENNA project (FIRG018) for financial support. We acknowledge the support of the Leverhulme Doctoral Scholarships Programme in “Material Social Futures” (grant number DS-2017-036) for the provision of a PhD studentship to T.W. We acknowledge the support from CCP-NC, funded by the EPSRC (EP/M022501/1), and the UKCP consortium, funded by the EPSRC (EP/P025561/1). K.G. acknowledges the Leverhulme Trust (Research Project Grant Number RPG-2018-395). We are grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by the EPSRC (EP/P020194). The UK High-Field Solid-State NMR Facility used in this research was funded by EPSRC and BBSRC (EP/T015063/1) as well as, for the1 GHz instrument, EP/R029946/1. ; Conjugated alkali metal dicarboxylates have recently received attention for applications as organic anode materials in lithium and sodium-ion batteries. In order to understand and optimise these materials, it is important to be able to characterise both the long-range and local aspects of the crystal structure, which may change during battery cycling. Furthermore, some materials can display polymorphism or hydration behaviour. NMR crystallography, which combines long-range crystallographic information from diffraction with local information from solid-state NMR via interpretation aided by DFT calculations, is one such approach, but this has not yet been widely applied to conjugated dicarboxylates. In this work, we evaluate the application of NMR crystallography for a set of model lithium and sodium dicarboxylate salts. We investigate the effect of different DFT geometry optimisation strategies and find that the calculated NMR parameters are not systematically affected by the choice of optimisation method, although the inclusion of dispersion correction schemes is important to accurately reproduce the experimental unit cell parameters. We also observe hydration behaviour for two of the ...