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Samara University, Samara, Russia 12 th February 2019 Predic'ng crystal growth via a unified kine'c 3-D par''on model Michael W. Anderson The University of Manchester, UK Nature , 2017 , 544, 456. Zeolites ETS-10 intergrowth defect Same

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Predic'ng crystal growth via a unified kine'c 3-D par''on model

Michael W. Anderson The University of Manchester, UK

Samara University, Samara, Russia 12th February 2019

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Nature, 2017, 544, 456.

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Zeolites

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ETS-10 defect intergrowth

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Same crystal structure Different synthesis conditions

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NMR Mass spectrometry Microscopy

  • AFM
  • High-resolu'on SEM
  • High-resolu'on TEM

Computer modelling

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Solu'on chemistry complex Structures are complex

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Figure: 1D-29Si spectra of successive aqueous phases obtained during TEOS hydrolysis with TPAOH in the 25 TEOS : 9 TPAOH : 152 H2O system. h-1 0.36 0.83 1.03 1.28 1.83 2.78 2.78

1D 29Si NMR : silicalite-1

h-1 = [Si]/[TPAOH]

D.P.Petry, M. Haouas, S.C.C. Wong, A. Aerts, C.E.A. Kirschhock, J.A. Martens, S.J. Gaskell, M.W. Anderson and F. Taulelle J. Phys. Chem. C 2009, 113, 20827

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  • M. Haouas and F. Taulelle J. Phys. Chem. B 2006, 110, 3007
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M.E. Chiu et al., Angew. Chem., 2005, 44, 1213

Zeolite Beta C

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Using Nanowizard AFM from JPK

AFM/op'cal microscopy LTA

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NanoWizard AFM from JPK

Combining op'cal microscopy with AFM

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Atomic Force Microscope

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HRSEM - correla'on with AFM

LTA

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ZIF-8

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ZIF-8

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ZIF-8

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F.C. Frank and W.T. Read, Phys. Rev., 79, 722 (1950)

Frank-Read Disloca'on Loop

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Spiral Growth: AFM

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MOF-5 STA-7 STA-7 ZIF-76 SAPO-34 ZnPO4-SOD

  • M. W. Anderson & M. P. Attfield Group publications, University of Manchester
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ZnPO4 SOD (100)

(100)

M.A. Holden, P. Cubillas and M. W. Anderson Chem. Commun, 2010, 46, 1047-1049

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ZnPO4 SOD (100)

M.A. Holden, P. Cubillas, M.P. Aaield, J.T. Gebbie and M.W. Anderson

  • J. Amer. Chem. Soc., 2012, 134, 13066-13073
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M.A. Holden, P. Cubillas, M.P. Aaield, J.T. Gebbie and M.W. Anderson

  • J. Amer. Chem. Soc., 2012, 134, 13066-13073

ZnPO4 SOD (100)

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ZnPO4 SOD (100)

M.A. Holden, P. Cubillas, M.P. Aaield, J.T. Gebbie and M.W. Anderson

  • J. Amer. Chem. Soc., 2012, 134, 13066-13073
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ZnPO4 SOD (111)

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M.A. Holden, P. Cubillas, M.P. Aaield, J.T. Gebbie and M.W. Anderson

  • J. Amer. Chem. Soc., 2012, 134, 13066-13073
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  • Solvent
  • Motherphase

Crystal bulk Growth unit in vacuum

  • • •
  • •
  • Crystal surface sites
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  • • •
  • •
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  • • •
  • •
  • For growth at this site

ΔU

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  • • •
  • •
  • For growth at this site

ΔU

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  • • •
  • •
  • For growth at this site

ΔU

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P growth Petch = exp(ΔU kT + Δµ kT )

solid solu'on s s s

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LTL

  • R. Brent, P. Cubillas, S.M. Stevens, K.E. Jelfs, A. Umemura,

J.T. Gebbie, B. Slater, O. Terasaki, M.A. Holden and M.W. Anderson

  • J. Amer. Chem. Soc., 2010, 132, 13858-13868
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Short Cylinders: Side Walls

Zeolite L - growth mechanism, internal defects, deflec'on images

LTL

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Short Cylinders: Side Walls

Zeolite L - growth mechanism, internal defects, deflec'on images

LTL

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Zeolite L - growth mechanism, internal defects, deflec'on images

LTL

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  • R. Brent, P. Cubillas, S.M. Stevens, K.E. Jelfs, A. Umemura,

J.T. Gebbie, B. Slater, O. Terasaki, M.A. Holden and M.W. Anderson

  • J. Amer. Chem. Soc., 2010, 132, 13858-13868
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  • R. Brent, P. Cubillas, S.M. Stevens, K.E. Jelfs, A. Umemura,

J.T. Gebbie, B. Slater, O. Terasaki, M.A. Holden and M.W. Anderson

  • J. Amer. Chem. Soc., 2010, 132, 13858-13868
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1.6 nm 1.2 nm 0.8 nm 1.3 nm 1.0 nm 0.7 nm (1) (2) (3) (4) (5) (6) (7) Closed-cage structures

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Rate-determining step NOT growth unit

Closed cage Q3 at surface Q4 internally

Unit of growth NOT a growth unit

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(100) facet

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bulk

double 4-ring sodalite cage alpha cage

Δµ

Internal Energy, U

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Vladislav Blatov Davide Proserpio

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CHA AEI

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LTL

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MFI 10 different 'le types

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CrystalGrower

Nature – 2017, 544, 456 New Kine'c Monte Carlo code that can determine growth energe'cs for ANY crystal structure

  • Determines all possible growth sites
  • Determines consequences of growth on all neighbours
  • Does this very efficiently allowing growth of micron-sized crystals

And determine both habit and surface topography

  • Include defects, addi'ves, intergrowths
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LTA

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LTA

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ALPHA

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ALPHA

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ALPHA

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ALPHA

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(100) (110)

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LTA

high supersatura'on

CrystalGrower

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LTA

high supersatura'on

CrystalGrower

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LTA

equilibrium

CrystalGrower

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LTA

equilibrium

CrystalGrower

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CrystalGrower

LTA

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ZnPO-FAU

  • P. Cubillas, M.A. Holden, M.W. Anderson, Cryst. Growth & Design, 11, 3163 (2011)
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CrystalGrower

FAU

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FAU

CrystalGrower

equilibrium

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FAU

equilibrium

CrystalGrower

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UOV

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UOV

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UOV

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UOV

CrystalGrower

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UOV

CrystalGrower

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UOV

CrystalGrower

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ETS-10 defect intergrowth

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ETS-10, exposing the titanate chains

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CrystalGrower

ETS-10

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CrystalGrower

ETS-10

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CrystalGrower

ETS-10

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N.C. Jeong, H. Lim, H. Cheong and K.B. Yoon, Angew. Chem., 2011, 50, 8697

ETS-10 confocal Raman spectroscopy

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CrystalGrower

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HKUST-1

CrystalGrower

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CrystalGrower

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CrystalGrower

  • S. Piana, M. Reyhani, J.D. Gale,

Nature, 438, 70 (2005)

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Calcite

CrystalGrower

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L-cys'ne

Rimer et al, Science, 330 (2010) 337–341

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L-cys'ne

CrystalGrower

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growth overhang

L-cys'ne

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View down c-axis 3.5 3.5 0.98 0.98 0.78 0.78

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Acknowledgements

Funding EPSRC ExxonMobil Research and Engineering Leverhulme Trust Royal Society SINTEF Scien'sts involved James T. Gebbie Adam R. Hill Vladislav A. Blatov Davide M. Proserpio Mar'n P. Aaield Pablo Cubillas Mar'n Aaield Rhea Brent Itzel Meza Sam Stevens Mark Holden Pakyan Moh Ayako Umemura Chin Chong Raghidah Wagia Fajar Pambudi Nani Farida Amy Holmes Rachel Smith Osamu Terasaki Julian D. Gale