Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of...

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SaifulIslam Size Matters May 30, 2004 1 Clean Energy Materials: Crystal Gazing on the Atomic Scale Saiful Islam Inaugural Lecture, 25 April 2007

Transcript of Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of...

Page 1: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

SaifulIslamSize MattersMay 30, 2004 1

Clean Energy Materials:Crystal Gazing on the Atomic Scale

Saiful Islam Inaugural Lecture, 25 April 2007

Page 2: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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April 2007 2

Alice in Wonderland

Lewis Carroll

“Begin at the beginning. Go on until the end.

Then stop”.

Page 3: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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April 2007 3

2. Crystal Gazing

3. Fuel Cells 4. Lithium Batteries

1. Clean Energy

Menu

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April 2007 4

Clean Energy

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April 2007 5

Energy Challenge

•Global warming

“Hot topic”

•Energy demand

•Fossils fuels: CO2

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Cleaner sustainable

alternatives?...

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Power to the People!

Diverse energy mix

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…Untapped?

Roman Baths…Thermal Energy

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April 2007 9

Hybrid electric cars?

Fuel Cells

Local heat & power?

SOFC Space heater

Lithium Batteries

Page 10: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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April 2007 10

Fuel Cells Lithium Batteries

“Chemical Solutions”

New crystalline materials are key

to major advances

Page 11: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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April 2007 11

Low Carbon Future?Low Carbon Future?Low Carbon Future?Low Carbon Future?

Oil reserves?

“The Stone Age did not end

because of the lack of stone”

Zaki Yamani (Saudi oil minister,1970s)

Page 12: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Crystal Gazing

Page 13: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Crystalline Solids

Salt:

sodium chloride

sodium ion chlorine ion

Atomic symmetry

Page 14: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Size is Important: “Nano”

1 nanometre = 0.000000001 metre

1 millionth thickness of a human hair

Page 15: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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“Defects” in Solids

“Solids are like people -

imperfect!

It’s the defects that make

them unique & interesting”

(J. Corish)

S.Dali“Galatea of the Spheres”

Page 16: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Photography: Silver Defects

Postdoc: New York(1988-90)

Vacancy Interstitial

Silver chloride: AgCl

Page 17: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

SaifulIslamSize MattersMay 30, 2004 17

Defects in silver chloride: AgCl

silver ion interstitial

silver ion vacancy

Experiment? Search for needles in a crystalline haystack

Pointer

Page 18: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Impurity or Dopant: Dirty Crystals!

“To what…shall I compare thyne eyne?

Crystal is muddy”

[Demetrius to Helen: Midsummer Nights Dream]

W. Shakespeare (born 23 April 1564, died 23 April 1616)

Page 19: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Computer Modelling

Page 20: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Not all chemists

wear white coats

Page 21: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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• Forces: nature’s glue

• Mathematical model

• Number-crunching

Computer Modelling?

NaCl

Page 22: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Crystal Structures

ApatitePerovskite

Start? Model experimental structures to within 1%

E. Kendrick

Page 23: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Structure Modelling

Now

Nobel Prize

1962

DNA: Crick & Watson 1953

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Atomic-Scale Gazing

crystal

structure

ion

conduction

dopant vacancy

surface

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Modelling Aims

Understanding, Insight &

Prediction

Fundamental Science

Underpins Technology

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Scientific Marriage

Computational

Chemistry

Synthesis &

Experiments

Page 27: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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April 2007 27

Fuel Cell Materials

Page 28: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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“Godfather” of Ion Conductors

Michael Faraday (Royal Institution, London)

1835 “…that materials when sought forwould conduct electricity in the solid state”

Page 29: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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What is a solid oxide fuel cell?...

Page 30: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Electrochemical Sandwich

Fuel Oxidant (Air)

Electrode ElectrodeIon conductor

e- e-

O2

O2-

H2

H2O

(solid oxide)

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Fuel cell animation...

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Solid Oxide Polymer

Fuel Cell Types

Problem: high temp

Solid oxide fuel cell

Page 33: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Novel Perovskite Oxides

• Lanthanum gallate

LaGaO3

• Discovery: oxide-ion

conductor

• Path of moving ions? oxide ions (red)

J. Irvine; J. Kilner

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Bath Centre

Bathwick Hill

University of Bath

Energy Landscape

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Oxide ion conduction

Oxide ion vacancy

•What is the path?

LaGaO3

Page 36: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Range of perovskites since 1995 Yashima (2003)

“Curved” conduction path

LaGaO3

Page 37: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Apatite for Fuel Cells

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Apatites: From Nature to Technology

• “Bio-inspired”

• Hydroxy-apatite: bones

& teeth

• New synthetic apatite-

silicates

N. De Leeuw

Page 39: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Crystal World: Silicates

Silicon-oxygentetrahedra (4-sided)

Silica: sand & quartz Apatite-silicates

Page 40: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

SaifulIslamSize MattersMay 30, 2004 40

Novel Apatite Silicate

silicon-oxygen

tetrahedron

oxygen ion channel

Next…bio-inspiredA. Jones

Page 41: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

SaifulIslamSize MattersMay 30, 2004 41

Also bio-inspired!

Wake-up call?

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• Exciting discovery

• New family of oxide-ion conductor (P. Slater)

• Defects? How do they move?

Apatites: Why Interest ?

Page 43: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Ion Conduction Path?

• Tale of the unexpected!

• “Snake-like”path

• Future: Boron oxynitride

(BON)

���� “Bon apatite”

oxygen defect

silicon-oxygen

tetrahedra

Page 44: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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April 2007 44

Apatite animation...

Page 45: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Lithium Battery Materials

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Size Matters: Size Matters: Size Matters: Size Matters: Portable Revolution

• Energy density ���� small & light

• Fundamental chemistry (1980s)

���� SONY cell (1991)

Page 47: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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DischargeCharge

LixCoO2 cathode Graphite anodeLi+-conductingelectrolyte

Charge of the Battery Brigade

Page 48: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

SaifulIslamSize MattersMay 30, 2004 48

Current cathode material

Lithium ions

cobalt

oxide sheets

Page 49: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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•Transport ���� 30% CO2 emissions

•Hybrid electric cars: petrol + battery

Next Generation ?

EPSRC Supergen:

Energy Storage Materials

Page 50: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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New Battery Material

•Non-toxic

•Cheaper

•Scale-up

Lithium iron phosphate: LiFePO4

2006

Page 51: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Crystal Shapes

• Solid surfaces and morphology

S.Parker; D. Sayle

Crystals at

home

(x 1000)

Page 52: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Fuel cell: LaCoO3Li battery: LiFePO4

Small But Perfectly Formed

Modelling

Microscopy

Page 53: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Doping Battery Materials

Page 54: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Not this type!

Page 55: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Doping in Solids

� Dopant ions

� Performance enhancing!

Which dopants go in?

Page 56: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Goodenough,

(Texas) et al

Zr, Nb doping

���� NO

Chiang (MIT,

USA) et al

Zr, Nb doping

���� YES

Doping Controversy!

Atomic-Scale Modelling - shed some light?

Lithium battery: Phosphate LiFePO4

Page 57: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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LiFePO4: Modelling Dopants

Mn2+ Zr4+ Nb5+

Energy

Likely

doping...

Unlikely

doping...

1

2

3

4

5

6

7

8

9

-1

0

Computer says “no”!

Page 58: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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And so the story ends

Page 59: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Modelling of Crystalline

Materials on the Atomic Scale

Crystal Gazing

Understanding of Properties for

Clean Energy Applications

Page 60: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Computational Chemistry

“The most important applications of these methods are to reveal the

contrasting states of order and

disorder, but above all the intricacy

and beauty of matter at the atomic

level”

Richard Catlow FRSUCL & The Royal Institution

Page 61: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Lithium Batteries

Chemistry is key to exciting

breakthroughs

Future Energy Mix?

Fuel Cells

SOFC Space heater

Page 62: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Thanks to…

Page 63: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Collaborators

Calabria, Italy, 1985

“Defects in Solids”

Me

T. Norby

A. Chadwick

R. Catlow

Page 64: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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The molecular revolution

in sustainable energy

Exhibitionists Unite!

•Matt Davidson & Laurie Peter

•Royal Society & Buckingham Palace (2006)

Page 65: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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Final Thanks

For tolerating my defects!

Gita, Yasmin & Zak

Page 66: Clean Energy Materials: Crystal Gazing on the Atomic Scale · Crystal Gazing Understanding of Properties for Clean Energy Applications. SaifulIslam Bath April 2007 60 Computational

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End quote: Darwin Exhibition

“The real voyage of discovery consists

not only in seeking new landscapes,

but in having new eyes”

Marcel Proust (1871 - 1922)