Martin Owen Jones (May 27th 2014)

Energy materials at ISIS CNR Roadshow

ASI, Sala Cassini May 27th 2014

Martin Owen Jones ISIS Facility, Rutherford Appleton Laboratory

MEXT visit Hard

So( mul,disciplinary condensed ma4er science

1960

1970

1990

1980

2000

1960

1970

1990

1980

No One Experiment

Length Scales

Studies of fabrica,on processes Novel fuel sources for cars

CO2 sequestra,on

Hydrogen storage

Photovoltaics

Electrolytes

Fission

Catalysis Novel fuel cells

High performance ba4eries

Lowering exhaust emissions

Advances in energy conversion

Lower emission levels of pollutants

Significant improvements in energy storage

New environmentally friendly materials by ra,onal design

CLEAN POWER: MATERIALS ISSUES

10-‐10m

Macromolecules (hydrogenase)

10-‐8m

Reheater tubing failure 1m

Nuclear industry

Li ba4eries 10-‐2m

p-‐n junc,ons 10-‐6m

photovoltaics

fuel cells 10-‐4m

X-‐ray & neutron diffrac,on EXAFS Inelas,c neutron & X-‐ray sca4ering Computa,onal modelling (DFT / MD)

Small-‐angle X-‐ray & neutron diffrac,on X-‐ray & neutron reflectometry

Protein crystallography First principles device modelling X-‐ray & neutron reflectometry

X-‐ray tomography Device design

High energy X-‐ray diffrac,on Neutron & X-‐ray residual stress analysis

atomic understanding

CASE STUDIES

View of CO2 (top) and SO2 (bo4om) sited in the pore of NOTT-‐300(Al) as determined by PXRD (I11 Diamond), inelas,c neutron sca4ering (TOSCA, ISIS) and DFT

analysis (aClimax, ISIS).

X-ray powder

diffraction (I11,

Diamond)

In-situ neutron powder

diffraction (WISH)

Inelastic neutron

scattering (TOSCA)

DFT modelling (aCLIMAX)

Synthesis (Notts)

Scien0fic discovery offers ‘green’ solu0on in fight against greenhouse gases

•  UK researchers have created a low cost, new material that can capture harmful gases

•  The porous material, NOTT-‐300, has the potenOal to reduce fossil fuel emissions through cheaper and more efficient capture of polluOng gases such as carbon dioxide (CO2) and sulfur dioxide (SO2)

•  TOSCA and WISH at ISIS used to determine crystal structure and locate CO2 and SO2 within the pores

The crystal structure of NOTT-‐300

Selec0vity and direct visualiza0on of carbon dioxide and sulfur dioxide in a decorated porous host Sihai Yang, Bill David, Timmy Ramirez-‐Cuesta et al 4 887-‐894 (2012)

The origin in capacity reduc0on in transi0on metal hydrogen storage materials

In-‐Operando neutron diffrac0on studies of transi0on metal hydrogen storage materials Kazuya Kamazawa, Bill David, MarOn Owen Jones, Sam Callear et al 3 39-‐42 (2013)

•  ISIS and Toyota scienOsts have revealed the origin in the capacity reducOon exhibited by Ti-‐Cr-‐Mn hydrogen storage alloys

•  In-‐Operando studies were performed using non-‐isotopically enriched hydrogen on GEM at temperatures and pressures mimicking those uOlised in real-‐world applicaOons

•  The sequestered hydrogen was found to preferenOally occupy the octahedral and tetrahedral intersOOal sites

Mystery of car baGery material solved

•  researchers from Oxford University, the University of Bath and Trinity College Dublin, ISIS has helped to reveal what makes lead oxide such a powerful electrical conductor

•  Using theoreOcal calculaOons, the group were able to show that oxygen vacancies can form very easily in lead oxide and that oxygen vacancies give metallic behaviour by freeing up electrons to carry electrical current

•  Neutron diffracOon experiments on Polaris confirmed that commercial lead oxide powder is oxygen-‐ deficient by showing that oxygen sites were 1.6% vacant

Nature of the Band Gap and Origin of the Conduc0vity of PbO2 Revealed by Theory and Experiment David O. Scanlon, Bill David, MarOn Owen Jones et al. 107 246402 (2011)

A lead-‐acid ba4ery

Forma,on energies for intrinsic defects under O-‐rich (le() and

O-‐poor (right) condi,ons

submi4ed to Science Probing the Evolu0on and Morphology of Hard Carbon Spheres Vilas G. Pol, Bill David, Sam Callear, Daniel T. Bowron et al

•  researchers from ISIS and Argonne NaOonal Laboratory have invesOgated a new lithium baeery electrode material comprised of hard carbon spheres formed from HDPE plasOc bags

•  Electron microscopy and neutron total scaeering experiments on NIMROD showed that the internal structure of the carbon spheres can be tailored to opOmize properOes such as lithium ion diffusion and tribological properOes

Iden0fying new baGery electrode materials

2400oC

1 hour

Ar

700oC

1 min

490 PSI

Forma,on process for the spheres from HDPE plas,c bags

Total sca4ering data from NIMROD

HREM on samples heated to

700oC (a) and 2800oC (b)

(a)

(b)

Determining catalyst mechanisms

•  The Lindlar catalyst is used for selecOve hydrogenaOon of carbon-‐carbon triple bonds to double bonds, without the unwanted formaOon of carbon-‐carbon single bonds, which is a key step in vitamin A synthesis

•  Researchers from ISIS, Evonik Industries and Aqura AnalyOcal SoluOons uOlised neutron scaeering on the MAPS spectrometer to idenOfy the catalyOc mechanism

Characteriza0on of β-‐Palladium Hydride Forma0on in the Lindlar Catalyst and in Carbon-‐Supported Palladium P.W. Albers, K. Möbus, C.D. Frost and S.F. Parker 115 24485-‐24493 (2011)

Dry reforming of methane: a use for CO2?

•  Industrially, hydrogen is produced by steam reforming of methane: CH4 + H2O → CO + 3H2 An alternaOve route is to use CO2 as the oxidant: CH4 + CO2 → 2 CO + 2H2

•  The process requires a Ni(20%)/Al2O3 catalyst, which deacOvates by carbon deposiOon

•  ScienOsts at ISIS, University of Keele and University of Glasgow have used inelasOc neutron scaeering to characterise and quanOfy adsorbed hydrocarbon and hydroxyls determining that most of the CO2 is converted to valuable CO and that the catalyst is very efficient at cycling hydrogen but not carbon.

Data from the MAPS neutron spectrometer at ISIS iden,fying

C-‐H and O-‐H stretches

A methane reforming plant

Quan0fica0on of surface species present on a nickel/alumina methane reforming catalyst I. P. Silverwood, C. D. Frost, S. F. Parker, D. Lennon et al 12 3102–3107 (2010)

The propeller-‐shaped molecules of Alq3,which are used as an ac,ve

cons,tuent of organic light emi`ng diode (OLED) displays.

Muons probe charge transport in organic semiconductors

•  Electronic devices based on organic semiconductors such as Alq3 (tris[8-‐hydroxy-‐quinoline] aluminium) are revoluOonising electroluminescent displays and large-‐area electronics

•  Even though charge transport in such organic conductors is fundamental to their operaOon, many of its mechanisms are sOll only poorly understood

•  ScienOsts at ISIS, the University of Fribourg, the University of Sheffield, Queen Mary, University of London and the Paul Scherrer InsOtute have used muons as a local probe for mobile spin dynamics and charge carrier moOon in Alq3 as a funcOon of temperature to provide an upper limit for the mobility that might be achievable in high quality bulk organic semiconductors

Intrinsic Mobility Limit for Anisotropic Electron Transport in Alq3 AJ Drew, FL Prae et al, 100 116601 (2008)

Polymers for Organic Solar Cells

•  Neutron diffracOon and quasielasOc scaeering experiments performed on the OSIRIS backscaeering spectrometer are used to invesOgate the structure and dynamics of conjugated polymers.

•  This characterisaOon of the structure and dynamics at the nanoscale is crucial to achieve the producOon of producOon of higher performance organic solar cells.

Polymer solar cell

The Nanoscale Morphology of a PCDTBT:PCBM Photovoltaic Blend P. A. Staniec, A. J. Parnell, C. Kinane, R. M. Dalgliesh et al, 1(4) 499 (2011)

neutron sca4ering experiments help to improve understanding of device structure

In-‐situ ionic conduc0vity analysis

d-s

pac

ing •  Simultaneous neutron diffracOon and ionic conducOvity

measurements have been carried out at the ISIS facility

•  Researchers from ISIS and Heriot Wae University have developed sample environment that allows simultaneous measurements of ionic mobility and structure

•  Using the POLARIS neutron diffractometer, the team has been able to study lithium and proton conducOvity in potenOal baeery and proton conductor materials

Ionic mobility and structure sample environment apparatus

Typical ionic conduc,vity (lower) and neutron diffrac,on data collected simultaneously on the

POLARIS diffractometer

In-‐situ gravimetric and structural characterisa0on

•  ScienOsts from the University of Oxford and ISIS have developed sample environment to simultaneously study the structure and thermogravimetric properOes of hydrogen storage materials – the intelligent gravimetric analysis apparatus for neutrons, IGAn

•  The apparatus allows controlled gas, temperature (to 500oC) and pressure (20bar) environments to be used to invesOgate gas uptake, desorpOon and cycling in hydrogen storage materials on the HRPD, WISH and GEM neutron diffractometers at ISIS

d-s

pac

ing

The IGAn apparatus

Sample thermogravimetric (le() and diffrac,on (right) data collected on the GEM neutron

diffractometer using the IGAn

Simultaneous Neutron-Raman Scattering

Cisplatin, a platinum-containing anticancer drug (JPC B, in press)

POLARIS : REACTION CELLS In progress

Microwave characterisaOon cell (Cardiff + ISIS).

ConcentraOon cell (St Andrews + ISIS).

Detec0ng radioisotopes

•  ScienOsts from ISIS and Cardiff University, in conjuncOon with Magnox, are developing a rapid, selecOve method for the detecOon and speciaOon of transuranic radioisotopes such as Np, Pu, Am and Cm in soluOon

•  A range of water soluble complexing agents have been synthesised that display selecOvity towards the radionuclides of interest, bind to a specific radionuclide caOon and separate them from the soluOon out within a microemulsion.

•  Small angle neutron scaeering (SANS) is used to probe the separaOon within the microemulsion system and to discover unique complexing agent – metal caOon combinaOons.

Hydrophobic ligands selec,vely sequester ions and transport them to specific places within microemulsion systems for detec,on.

SANS studies of the effects of surfactant head group on aggrega0on proper0es in water/glycol and pure glycol systems C. Seguin, J. Eastoe, R. K. Heenan, I. Grillo, 315 714 (2007)

Porosity in ac0vated carbons

•  ScienOsts at ISIS, the University of Salford and Chemviron Carbon Ltd are invesOgated acOvated carbon materials.

•  AcOvated carbons are of interest for hydrogen storage because hydrogen molecules can be trapped on the carbon surface

•  The use of small angle neutron scaeering (SANS) and contrast-‐matching liquids allows accurate measures of carbon density and thus hydrogen storage capaciOes

•  SANS data also allow us to compare the accessible pore volumes at each parOal pressure with those obtained gravimetrically.

SANS data as a func,on of toluene par,al pressure. The inset shows a comparison between

SANS and gravimetric data

The use of small angle neutron scaGering with contrast matching and variable adsorbate par0al pressures in the study of porosity in ac0vated carbons Z. Mileeva, D. K. Ross, D. Wilkinson, S. M. King et al 50 5062 (2012)

Earth Science Studying ferropericlase helps understanding of earthquakes

Chemistry catalyst for conversion of carbon

dioxide to cyclic carbonates

Cultural Heritage understanding molecular processes

of preservaOon of polychrome carved wood

Engineering 3-‐D high speed tomography

Environmental Science Electric-‐field-‐induced phase transformaOons in lead-‐free piezoelectric ceramics

Life Sciences Structure and history of viruses

Physics and

Materials Science

MagneOc contrast imaging for FeRh films

Martin Owen Jones (May 27th 2014)

Science

Transcript of Martin Owen Jones (May 27th 2014)