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Multi-scale modelling for energy storage devices€¦ · Multi-scale modelling for energy storage...
Transcript of Multi-scale modelling for energy storage devices€¦ · Multi-scale modelling for energy storage...
MANIFEST Researcher Workshop
Multi-scale modelling for energy
storage devices
Samuel J. Cooper, Dami Taiwo, Vladimir Yufit, Farid Tariq, Enrique Ruiz-Trejo,
Antonio Bertei, Ann Huang, Barun Chakrabarti, Moshiel Biton, Nigel P. Brandon
February 2018
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Faraday Challenge
• 4 Fast-start projects starting 2018
– Multi-scale modelling - Imperial
– Solid state batteries - Oxford
– Degradation - Cambridge
– Recycling - Birmingham
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Multiscale modelling
• Lead by Greg Offer at Imperial
• Consortium includes:
– Imperial – Greg Offer (PI), Billy Wu, Monica Marinescu, Aron Walsh, Sam Cooper,
Jacqueline Edge (PM)
– Bath – Saiful Islam, Benjamin Morgan
– UCL – Paul Shearing, Dan Brett
– WMG – Emma Kendrick, Dhammika Widanalage, James Marco
– Lancaster – Harry Hoster, Dénes Csala
– Oxford – Dave Howey, Charles Monroe, Colin Please, Jon Chapman
– Southampton - Chris Skylaris, Dennis Kramer
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Multiscale modelling
• 5 Expeditions
– XP1 - COLDSTART (Lithium intercalation at low T)
– XP2 - CELLDO (Cell model with defined parameterisation approach)
– XP3 - BATPACK (Pack level models with thermal coupling)
– XP4 - ROMCon (Reduced order models for battery control)
– XP5 - LONGTERM (Bridge the atomistic and continuum models)
• 5 Cross Cutting activities
– CC1 - PHYSMAT (Fundamental Physics & Materials Science)
– CC2 - MATHS (Mathematical Methods and Solvers)
– CC3 - VISDAM (Visualisation & data management)
– CC4 - TEST (Parameterisation & validation)
– CC5 - PEACE (Parameter estimation & analysis continuum models)
Understanding• Fast
Charging• Degradation
& Lifetime
XP2: Cell Design
XP3: Pack Design
XP4: Control
AGM, JM, Nexeon, CoSeC, nVidia
Shell
Industry Pull• Need for
design Tools
Williams, JLR, RR, Ford, Ricardo, JM, Arcola, Siemens, Potenza, CAT, Conti, BMW, BBOXX
Other FI projects
Design Tools
CC2 Mathematical methods and solvers
CC3 Experimental parameterisation and validation
CC4 Visualisation and data management
CC5 Parameter Estimation
XP5: Degradation
CC1 Physics
XP1: Low Temperature
10-9 s & 109 s 10-9 s & 109 s
10-9 m 101 m
multi-scale modellingtime & length
Critical transition molecular and
continuum models
Complexity reduction
without loss of important fidelity
Individual contribution
• PDRA – Novel isotopic approach to
characterising solid state diffusion and
surface exchange processes.
• PhD – Materials stability (impact of trapping).
• Responsibility to communicated finding and
assumption up (to continuum team) and
down (to atoms team).
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Innovate UK
• 6 project starting at Imperial in collaboration with industry
– ABLE – M-KOPA, Denchi Power
– ATESTS – Rolls Royce
– BATMAN – Perkins, AVID tech.
– CoRuBa – Fergusson’s Advanced Composite Technology
– IMPACT – Arcola, Reaction Engines, Flint Engineering Brunel
– THT – Thermal Hazard Technology
Looking for a job?
• We’re currently looking for 12 postdocs and many PhDs!
– Please get in touch and I can point you in the right direction
Electrode microstructurefor
Performance optimisation
↓Bulk properties• volume fractions• connectivity• area per unit
volume
Degradation
↓Local hot spots
Structural evolution
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3D Imaging Facilities
• Lab X-ray CT* unit with high-efficiency flat panel
detector.
• Up to 1 µm spatial resolution.
• Capability to incorporate in-situ rigs for dynamic
experiments.
• Access to FIB-SEM tomography equipment.
• High spatial resolution (<10 nm for FIB imaging).
• Better suited for nanostructured material analysis.
*From energy storage capital grant : EPSRC Capital for Great Technologies call - Grid-Scale Energy Storage
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Zn dendrite formation during the first charge
Zn(OH)42-
KOH
additives
Pump
Zn + 4OH- ↔Zn(OH)42- + 2e-
Load / Power generator
1/2O2 + H2O + 2e- ↔ 2OH-
OH-OH-
ZnZn
Air
Air
Zinc-based flow batteries – Morphological degradation of Zn
1
2
M. Biton,F. Tariq,V. Yufit, Z. Chen,N. Brandon, Acta Materialia 2017, 141, 39-46
Zn(OH)42-
KOH
additives
Pump
Zn + 4OH- ↔Zn(OH)42- + 2e-
Load / Power generator
1/2O2 + H2O + 2e- ↔ 2OH-
OH-OH-
ZnZn
Air
Air
Zinc-based flow batteries – Morphological degradation of Zn
In-situ observation of Zn dendritic growth
M. Biton,F. Tariq,V. Yufit, Z. Chen,N. Brandon, Acta Materialia 2017, 141, 39-46
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No rGO Single side rGO Double side rGO
Vanadium redox flow batteries – Carbon paper modification
Total specific
surface area with
XCT [μm2 μm−3]
BET specific
surface area
[μm2 μm−3]
Untreated CP 0.81 2.8
One-sided 1.01 5.1
Double sided 1.11 11.1
B. Chakrabarti, D. Nir, V. Yufit, F. Tariq, J. Rubio-Garcia, R. Maher, A. Kucernak, P. Aravind, N. Brandon, ChemElectroChem 2017, 4, 194.
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Lithium-ion batteries – Thick electrodes with controlled porosity
Image ref: Deville, S., Ice templating of
porous materials
Cross section
SEM
X-ray µCT
• In collaboration with Prof. P. Grant and Dr. A. Huang (Oxford)
• Manufacture of thick high energy density electrodes
• Improve battery power through microstructure control
Si/SiOX
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Lithium-ion batteries – Thick electrodes with controlled porosity
X-dir Y-dir Z-dir0
3
6
9
12
15
To
rtu
os
ity
fa
cto
r,
Ordered
Non-ordered
Ord
ere
d p
oro
sit
yN
on
-ord
ere
d
po
rosit
y
0
10
20
30
40
Po
ros
ity
(%
)
Ordered
Non-ordered
37.5% 24.7%
7.8
2
4.5
2
5.1
2
7.5
2
7.4
8
2.8
7
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Lithium-ion batteries – Thick electrodes with controlled porosity
Non-ordered
porosity
Ordered
porosity
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Structure electrode modelling
• Hierarchical electrodes fabricated by Ann
Huang
• Nano-scale porosity/nanotube model -
homogenised using TauFactor
• 2D model built by Antonio Bertei
• N-P + Diffusion + B-V
Solid Oxide Fuel Cells – Microstructural degradation in NiScSZ
1 μm
1 μm
(xy) slice
Deg
rad
ed
an
od
e
Init
ial
an
od
e
Ni + ScSZ
1 µm
1 µm
TPBsFIB-SEM
0
5
10
15
20
0 5 10 15 20 25 30 35 40
-ZIm
/ W
cm
-2
ZRe / W cm-2
200 h80 h24 h2 h0.5 h
x19550 C @ OCV5% H2/3% H2O
oxygentransfer
ScSZ-YSZ
distributedcharge transfer
at TPB
gasdiffusiontest rig
ohmic
A.Bertei, E.Ruiz-Trejo, K.Kareh, V.Yufit, X.Wang, F.Tariq, N.P.Brandon, Nano Energy 2017, 36, 526-536
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Solid Oxide Fuel Cells – Microstructural degradation in NiScSZ
0.0
0.5
1.0
1.5
2.0
2.5
3.0
NiS
cS
z a
rea (
m2
m-3) Initial
Degraded
2.39 1.85
0
5
10
15
20
25
TP
B d
en
sit
y (
m
m-3) Initial
Degraded
19.77 11.67
1 μm
1 μm
(xy) slice
De
gra
de
d a
no
de
In
itia
l a
no
de
Ni + ScSZ
1 µm
1 µm
TPBsNi + ScSZ
1 μm
1 μm
(xy) slice
De
gra
de
d a
no
de
In
itia
l a
no
de
Ni + ScSZ
1 µm
1 µm
TPBs
A.Bertei, E.Ruiz-Trejo, K.Kareh, V.Yufit, X.Wang, F.Tariq, N.P.Brandon, Nano Energy 2017, 36, 526-536
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Simulated impedance
S. J. Cooper, A. Bertei, D. P. Finegan, and N. P. Brandon, “Simulated impedance of diffusion in porous media,”
Electrochim. Acta, vol. 251, pp. 681–689, 2017.