clean energy materials: crystal gazing on the atomic scale · crystal gazing understanding of...

SaifulIslamSize MattersMay 30, 2004 1

Clean Energy Materials:Crystal Gazing on the Atomic Scale

Saiful Islam Inaugural Lecture, 25 April 2007

SaifulIslamBath

April 2007 2

Alice in Wonderland

Lewis Carroll

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

Then stop”.

SaifulIslamBath

April 2007 3

2. Crystal Gazing

3. Fuel Cells 4. Lithium Batteries

1. Clean Energy

Menu

SaifulIslamBath

April 2007 4

Clean Energy

SaifulIslamBath

April 2007 5

Energy Challenge

•Global warming

“Hot topic”

•Energy demand

•Fossils fuels: CO2

SaifulIslamBath

April 2007 6

Cleaner sustainable

alternatives?...

SaifulIslamBath

April 2007 7

Power to the People!

Diverse energy mix

SaifulIslamBath

April 2007 8

…Untapped?

Roman Baths…Thermal Energy

SaifulIslamBath

April 2007 9

Hybrid electric cars?

Fuel Cells

Local heat & power?

SOFC Space heater

Lithium Batteries

SaifulIslamBath

April 2007 10

Fuel Cells Lithium Batteries

“Chemical Solutions”

New crystalline materials are key

to major advances

SaifulIslamBath

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)

SaifulIslamBath

April 2007 12

Crystal Gazing

SaifulIslamBath

April 2007 13

Crystalline Solids

Salt:

sodium chloride

sodium ion chlorine ion

Atomic symmetry

SaifulIslamBath

April 2007 14

Size is Important: “Nano”

1 nanometre = 0.000000001 metre

1 millionth thickness of a human hair

SaifulIslamBath

April 2007 15

“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”

SaifulIslamBath

April 2007 16

Photography: Silver Defects

Postdoc: New York(1988-90)

Vacancy Interstitial

Silver chloride: AgCl

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

SaifulIslamBath

April 2007 18

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)

SaifulIslamBath

April 2007 19

Computer Modelling

SaifulIslamBath

April 2007 20

Not all chemists

wear white coats

SaifulIslamBath

April 2007 21

• Forces: nature’s glue

• Mathematical model

• Number-crunching

Computer Modelling?

NaCl

SaifulIslamBath

April 2007 22

Crystal Structures

ApatitePerovskite

Start? Model experimental structures to within 1%

E. Kendrick

SaifulIslamBath

April 2007 23

Structure Modelling

Now

Nobel Prize

1962

DNA: Crick & Watson 1953

SaifulIslamBath

April 2007 24

Atomic-Scale Gazing

crystal

structure

ion

conduction

dopant vacancy

surface

SaifulIslamBath

April 2007 25

Modelling Aims

Understanding, Insight &

Prediction

Fundamental Science

Underpins Technology

SaifulIslamBath

April 2007 26

Scientific Marriage

Computational

Chemistry

Synthesis &

Experiments

SaifulIslamBath

April 2007 27

Fuel Cell Materials

SaifulIslamBath

April 2007 28

“Godfather” of Ion Conductors

Michael Faraday (Royal Institution, London)

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

SaifulIslamBath

April 2007 29

What is a solid oxide fuel cell?...

SaifulIslamBath

April 2007 30

Electrochemical Sandwich

Fuel Oxidant (Air)

Electrode ElectrodeIon conductor

e- e-

O2

O2-

H2

H2O

(solid oxide)

SaifulIslamBath

April 2007 31

Fuel cell animation...

SaifulIslamBath

April 2007 32

Solid Oxide Polymer

Fuel Cell Types

Problem: high temp

Solid oxide fuel cell

SaifulIslamBath

April 2007 33

Novel Perovskite Oxides

• Lanthanum gallate

LaGaO3

• Discovery: oxide-ion

conductor

• Path of moving ions? oxide ions (red)

J. Irvine; J. Kilner

SaifulIslamBath

April 2007 34

Bath Centre

Bathwick Hill

University of Bath

Energy Landscape

SaifulIslamBath

April 2007 35

Oxide ion conduction

Oxide ion vacancy

•What is the path?

LaGaO3

SaifulIslamBath

April 2007 36

Range of perovskites since 1995 Yashima (2003)

“Curved” conduction path

LaGaO3

SaifulIslamBath

April 2007 37

Apatite for Fuel Cells

SaifulIslamBath

April 2007 38

Apatites: From Nature to Technology

• “Bio-inspired”

• Hydroxy-apatite: bones

& teeth

• New synthetic apatite-

silicates

N. De Leeuw

SaifulIslamBath

April 2007 39

Crystal World: Silicates

Silicon-oxygentetrahedra (4-sided)

Silica: sand & quartz Apatite-silicates

SaifulIslamSize MattersMay 30, 2004 40

Novel Apatite Silicate

silicon-oxygen

tetrahedron

oxygen ion channel

Next…bio-inspiredA. Jones

SaifulIslamSize MattersMay 30, 2004 41

Also bio-inspired!

Wake-up call?

SaifulIslamBath

April 2007 42

• Exciting discovery

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

• Defects? How do they move?

Apatites: Why Interest ?

SaifulIslamBath

April 2007 43

Ion Conduction Path?

• Tale of the unexpected!

• “Snake-like”path

• Future: Boron oxynitride

(BON)

���� “Bon apatite”

oxygen defect

silicon-oxygen

tetrahedra

SaifulIslamBath

April 2007 44

Apatite animation...

SaifulIslamBath

April 2007 45

Lithium Battery Materials

SaifulIslamBath

April 2007 46

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

• Energy density ���� small & light

• Fundamental chemistry (1980s)

���� SONY cell (1991)

SaifulIslamBath

April 2007 47

DischargeCharge

LixCoO2 cathode Graphite anodeLi+-conductingelectrolyte

Charge of the Battery Brigade

SaifulIslamSize MattersMay 30, 2004 48

Current cathode material

Lithium ions

cobalt

oxide sheets

SaifulIslamBath

April 2007 49

•Transport ���� 30% CO2 emissions

•Hybrid electric cars: petrol + battery

Next Generation ?

EPSRC Supergen:

Energy Storage Materials

SaifulIslamBath

April 2007 50

New Battery Material

•Non-toxic

•Cheaper

•Scale-up

Lithium iron phosphate: LiFePO4

2006

SaifulIslamBath

April 2007 51

Crystal Shapes

• Solid surfaces and morphology

S.Parker; D. Sayle

Crystals at

home

(x 1000)

SaifulIslamBath

April 2007 52

Fuel cell: LaCoO3Li battery: LiFePO4

Small But Perfectly Formed

Modelling

Microscopy

SaifulIslamBath

April 2007 53

Doping Battery Materials

SaifulIslamBath

April 2007 54

Not this type!

SaifulIslamBath

April 2007 55

Doping in Solids

� Dopant ions

� Performance enhancing!

Which dopants go in?

SaifulIslamBath

April 2007 56

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

SaifulIslamBath

April 2007 57

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”!

SaifulIslamBath

April 2007 58

And so the story ends

SaifulIslamBath

April 2007 59

Modelling of Crystalline

Materials on the Atomic Scale

Crystal Gazing

Understanding of Properties for

Clean Energy Applications

SaifulIslamBath

April 2007 60

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

SaifulIslamBath

April 2007 61

Lithium Batteries

Chemistry is key to exciting

breakthroughs

Future Energy Mix?

Fuel Cells

SOFC Space heater

SaifulIslamBath

April 2007 62

Thanks to…

SaifulIslamBath

April 2007 63

Collaborators

Calabria, Italy, 1985

“Defects in Solids”

Me

T. Norby

A. Chadwick

R. Catlow

SaifulIslamBath

April 2007 64

The molecular revolution

in sustainable energy

Exhibitionists Unite!

•Matt Davidson & Laurie Peter

•Royal Society & Buckingham Palace (2006)

SaifulIslamBath

April 2007 65

Final Thanks

For tolerating my defects!

Gita, Yasmin & Zak

SaifulIslamBath

April 2007 66

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)