Surface structure and stability in Li 3 PS 4 and Li 3 PO 4 electrolytes from first principles
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1 : Bulk Surface structure and stability in Li 3 PS 4 and Li 3 PO 4 electrolytes from first principles Wake Forest University APS March Meeting 2013
2 : Bulk Outline 1 Solid Electrolytes Li 3 PS 4 and Li 3 PO 4 2 3
3 : Bulk
4 : Bulk Solid Electrolytes: The Basics Solid electrolytes show considerable promise for advancing battery technology Improved safety characteristics Allow novel electrodes (e.g. LiS) Li (thio)phosphate materials most interesting Primary electrolyte properties are: Stability Inteface stability Ionic Conductivity Tesla Model S
5 : Bulk Solid Electrolytes: Relatively stable stoichiometry Traditionally low conductivity Nanoporous highly-conducting phase of Li 3 PS 4 recently produced 1 Details of this phase s properties and the mechanism of phase transition and stabilization need further investigation Extend previous modelling work on Li 3 PO 4 1 Liu et al. JACS 135(3) pg
6 : Bulk
7 c c b b a a : Bulk Relevant Phases 2 Phases of interest for both materials Pmn2 1 symmetry Pmna symmetry Pmn2 1 : Li P O Pmna:
8 c b c b a a : Bulk Relevant Phases 2 Phases of interest for both materials Pmn2 1 : Pmn2 1 symmetry Pmna symmetry Li 3 PS 4 exhibits fractional occupancy Li Pmna: P S
9 : Bulk Phase relationship Pmn2 1 : Pmn2 1 : b c a Double b lattice vector Interchange a and b
10 : Bulk Summary Multiple phases of interest Pmn2 1 expected to be most stable at 0K Energy difference on the order of k B T( RT) Material H Li 3 PO 4 -Pmn Li 3 PO 4 -Pmna Li 3 PS 4 -Pmn Li 3 PS 4 -Pmna(b) Li 3 PS 4 -Pmna(c) -8.24
11 : Bulk
12 : Bulk Highly conducting nanoporous phase is Pmna symmetry Surface energy effects may contribute to the stability. Good interfaces are crucial to electrolyte performance
13 : Bulk Surface Energy In the presence of a surface the total energy is defined as Surface Energy E total =N E Form.Unit + γ A For the bulk, A=0 and this reduces to: E total =N E Form.Unit
14 : Bulk Cleavage Planes
15 : Bulk Surface Energies Surface Energies Material Phase Plane Sigma(eV/Å 2 ) Li 3 PS 4 Pmn21 [010] Pmna(b) [100] Pmna(c) [100] Pmna(c)-Li 3 PO 4 [100] Li 3 PO 4 Pmn21 [010] Pmna [100] Pmna [010] Pmna [100]* Surface energies in ev per square angstrom for select faces. [100]* denotes a [100] surface that is not flat, but has an additionall Li 3 PO 4 group protruding from the [100] face.
16 : Bulk Li 3 PS 4 phases in nanofilms Relative Energy / Formula Unit (ev) Phases of Li 3 PS 4 Energy vs Surface Area Pure B Pure C C-Li 3 PO 4 Pmn Surface Area / Formula Unit (Å 2 ) Total energy as a function of surface area for select phases of Li 3 PS 4.
17 : Bulk Interface with Li: Li 3 PO 4 Stability relative to Li electrode modelled directly Li 3 PO 4 predicted stable relative to Li metal b c a Relaxed Li 3 PO 4 -Li interface
18 : Bulk Interface with Li: Li 3 PS 4 Li 3 PS 4 predicted not inherently stable relative to Li metal Experimental work agrees, formation of SEI likely SEI layer believed to be composed primarily Li 2 S, some Li 3 P Li 2 S appears to be capable of stabilizing interface Li 3 PS 4 +Li 2 S Li interface
19 : Bulk Summary Agrees with formation enthalpy expectation Material H Li 3 PO 4 -Pmn Li 3 PO 4 -Pmna Li 3 PS 4 -Pmn Li 3 PS 4 -Pmna(b) Li 3 PS 4 -Pmna(c) Li 2 O Li 2 S -4.29
20 : Bulk Conclusions surface effects are not the dominant mechanism of Pmna phase stabilization Li 3 PO 4 stable to Li Li 3 PS 4 + Li 2 S stable to Li Further work is needed to understand the influence of interfaces on phase stability 1 Supported by NSF Grant DMR
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