SaifulIslam. Chemistry, Surrey April, Protons & Dopants. in Oxide Materials
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1 Protons & Dopants Chemistry, Surrey in Oxide Materials
2 Outline Background & Methods Proton conductors: AZrO 3 ; ACeO 3 perovskite-type Proton transport Dopant sites Proton-dopant interactions Non-stoichiometry Summary 2
3 3
4 Background&Methods 4
5 Perovskite Structure (ABO 3 ) Cubic Orthorhombic BO 6 octahedra Inorganic chameleon - rich variety of properties 5
6 Perovskites: Proton Conduction Fuel cells: intermediate T (< 800 C) Sensors Zirconates: CaZrO 3, BaZrO 3 Cerates: SrCeO 3, BaCeO 3 Doped e.g. Y, Yb, In e.g. Iwahara, Norby, Kreuer, Haile H x 2O(g) + VO + OO 2OHO 6
7 Other Oxides Recent work on other proton-conducting oxides (Norby, Bonanos, Irvine, Slater) Doped LaScO 3 LaBaGaO 4 ; LaSrGaO 4 (Tetrahedral Ga) P. Slater, Chem. Comm.,
8 Background Solid State Questions Structure-property relationships on atomic & nano-scale Defects, ion migration, dopants, clustering, surfaces 8
9 How? Interdisciplinary Approach Atomistic Simulation Molecular Dynamics Quantum Mechanical Materials Synthesis Diffraction; EXAFS Conductivity Modelling Aims - complement expt; atomic-scale probe; predictive value 9
10 Computational Methods Atomistic -Potentials; energy minimisation (>10,000 ions) -Relaxation around defect QM/Ab initio -DFT framework -Exchange-correlation: GGA -Plane-wave + pseudopotentials - Previous QM/MD work: Munch/Kreuer 10
11 CaseStudy #1 Dopant Sites & Proton Transport 11
12 Crystal Structures Cubic BaZrO 3 Orthorhombic SrCeO 3 12
13 ABO 3 : Structural Modelling Potentials & DFT Calc/Å Expt/Å BaZrO 3 cubic a CaZrO 3 ortho a b c Bond lengths & M-O-M angles < 1.5% Observed structures reproduced 13
14 CaZrO 3 : Dopants Certain dopants (e.g. Nd 3+ ) - low conductivity Substitution site? Dopant Ln Ln ' Zr Ca VO '' VCa Compensating defect H x 2O(g) + VO + OO 2OHO 14
15 Solution Energy (ev/defect) CaZrO 3 : Dopant Site-Selectivity? Sc Nd Yb Gd Y Sc Yb Gd Nd Ionic Radius (Å) Zr site La La Ca site Small dopants (e.g. Yb 3+ ) Zr-site V O Large dopants (e.g. Nd 3+ ) Ca-site " V Ca EXAFS evidence Amphoteric? Y 3+ 15
16 EXAFS: Yb or Nd doped CaZrO 3 Yb --> Zr site Nd --> Ca site Experiment 20 Experiment Theory 20 Theory FT magnitude FT magnitude Radial distance / Å Radial distance / Å Site-selectivity & local structure (Solid State Ionics, 2000) 16
17 CaZrO 3 : Proton Transport Transfer of lone proton (Grötthuss mechanism) Inter-octahedra hopping Lattice dynamics; O-O shortens (ca. 2.8 to 2.4Å) 17
18 CaZrO 3 : Migration Energies Energy profiles O(1)-O(1) inter-oct O(1)-O(2) intra-oct 0.52eV 0.74eV Expt: > 0.7eV (Iwahara) Orthorhombic versus cubic (Chem. Mater,2000) 18
19 CaZrO 3 : Proton Migration Transition state: not free proton Localised spherical-like density: ionic character (Chem Comm, 2001) 19
20 CaseStudy #2 Proton-Dopant Interaction? 20
21 Defect Association: Fatal Attraction! Doped CeO 2 Pair Defect Cluster Binding energy term (e.g. Nowick, Kilner, Catlow) Doped KTaO 3 ; LaGaO 3 (e.g. Nowick, Islam, Norby) 21
22 BaZrO 3 : Dopant-Proton Association? E bind = E cluster E isolated defect component muonsr: trapping energies: -0.2 to -0.4 ev (Sc/SrZrO 3 ) Dopant levels: % 22
23 BaZrO 3 : M-OH Binding Energies Ebind / ev Sc In Yb Y (Dalton Trans, 2004) Dopant Ionic Radius / Å Predict OH-dopant association: Y << Sc High proton mobility & conductivity (e.g. Kreuer, 2001) Y > Gd > In > Sc 23
24 SrCeO 3 : Distorted Structure Tilting CeO 6 octahedra 24
25 SrCeO 3 : M-OH Binding Energies Yb -0.3 Y Ebind / ev Gd Nd -1.1 Sc -1.3 ion radius / Ǻ Minimum association: Y, Yb High mobility & conductivity (e.g. Mather, 2004) Y, Yb > Gd, Sc 25
26 SrCeO 3 : Distances of M-OH Cluster 3.4 Yb Y M-H dist. / Ǻ Sc Gd Nd Yb Y Gd Nd M-O dist. / Ǻ 2.4 Sc 2.1 (Chem. Mater., 2005) ion radius / Ǻ M-O dist: very small change 1.9 M-H dist: strong variation same as binding energy 26
27 CaseStudy #3 Non-stoichiometry & oxygen migration 27
28 ABO 3 : Non-stoichiometry A/B ratio 1 Shown to influence - dopant behaviour; sintering; chemical stability BaCeO 3 : On BaO loss - dopants on wrong Ba site Reduces proton uptake & conductivity (Haile, 2001) 28
29 Barium Cerate: Ba Deficiency Atomistic simulations Dopants in BaCeO 3 & Ba 0.98 CeO 2.98 (supercell) E = Esol (Ba site) - Esol (Ce site) Positive value Ce site occupancy 29
30 Ba Deficiency: Dopant Site-Selectivity Esoln(Ba-site)-Esoln(Ce-site) /ev per dopant Gd Yb Y Ce-site dissolution Nd Ba-site dissolution Gd Yb Y Ba 0.98 CeO Nd Dopant Ionic Radius (Å) BaCeO 3 Stoichiometric: Yb, Y, Gd on Ce Ba-deficient: Strong shift to Ba site Nd dopant: partitioning over both sites ( amphoteric ) Reduce O vacancy concn --> lower conductivity 30
31 Oxide ion migration: ACeO 3 Proton conductivity: SrCeO 3 < BaCeO 3 Oxide ion cond: Sr > Ba Y or Yb doped SrCeO 3 : Sensor & membrane applications (Iwahara) 31
32 Oxide ion migration: ACeO 3 SrCeO 3 : 0.7eV; BaCeO 3 : 0.9eV Curved path J. Mater Chem, 2000; Chem. Mater, 2005 Yashima et al (2003) 32
33 Oxide ion migration: ACeO 3 SrCeO 3 : 0.7eV; BaCeO 3 : 0.9eV Curved path J. Mater Chem, 2000; Chem Mater, 2005 Yashima et al (2003) 33
34 Summary 34
35 Summary Probed structure-composition-property relationships of complex oxides - modelling on atomic-scale with strong experimental links -Proton migration -Dopant sites & non-stoichiometry -Dopant-OH association proton trapping -Oxide ion migration 35
36 Current Work Challenge: breakthrough research to find new materials Basic science that underpins applied work New LaBaGaO 4 based proton conductor P.Slater, Chem. Comm.,
37 Current Work: Surface Structures LaCoO 3 : Relaxation- not bulk termination O termination La/O termination Consistent with Low Energy Ion Scattering of SmCoO 3 37
38 Crystal morphology: LaCoO 3 Calc: hexagonal-like habit (Solid State Ionics, 2002) Current work influence of OH groups on surfaces & morphology Consistent with SEM of LaFeO 3 (Traversa et al) 38
39 Acknowledgements Surrey: P.R. Slater Postdocs: R.A. Davies; C. Fisher; E. Kendrick J. Gale (Perth, Aus) A. Chadwick (Kent) S. Haile (Caltech,US) G. Mather (Madrid, Sp) EPSRC Leverhulme Trust 39
40 Conference Alert! RSC Faraday Discussion (FD134) Meeting Finally questions?? Atomic Transport & Defect Phenomena in Solids July 2006, Univ of Surrey, UK 40
41 The End 41
42 Main Results CaZrO 3 : Dopant sites; proton migration mechanism BaZrO3 & SrCeO3: Dopant-OH association: proton trapping LaScO3: Oxide ion migration; surfaces & morphology 42
43 Crystal Gazing : Morphology 43
44 Atomistic Simulation Born Model Buckingham potential q iq j U ( r) = + Aexp( rij / ρij ) C rij ij / r 6 ij Ionic polarisation Energy minimisation (> 10,000 ions) Mott-Littleton relaxation around defect 44
45 DOPANT-PROTON ASSOCIATION? Dopant E bind / ev Ga Sc In Favourable binding energies - predict OH-dopant pairs µsr: trapping energies -0.2 to -0.4 ev (Sc doped SrZrO 3 ) 45
46 LaMO 3 : Dopant-Defect Clusters Dopant LaGaO 3 LaScO 3 Sr 2+ on La Ca 2+ on La Mg 2+ on M In 3+ on M Greater trapping in LaScO 3 higher Eact Isovalent (In) elastic strain effects Expt: should include binding terms 46
47 BaCeO 3 : Acceptor Dopants (i) 2Ce Cex + O ox + M 2 O 3 2 M Ce + V o + 2CeO 2 (ii) H 2 O + V o + O o x 2OH o H 2 O uptake & proton conductivity: Yb > Gd >> Nd Haile (2001): Dopants on wrong Ba site (on BaO loss) Reduces O vacancy concn 47
48 YASMIN ZAK MUMMY DADDY 48
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