Van der Waals DFT Study of the Energetics of Alkali Metal Intercalation in Graphite
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1 1 Van der Waals DFT Study of the Energetics of Alkali Metal Intercalation in Graphite Zhaohui Wang, Sverre M. Selbacħ and Tor Grande Department of Material Science and Engineering Trondheim, Nov. 29, 2013
2 2 Background Graphite and its alkali metal intercalation compounds are important in many fields Graphite anode in Li (Na?) ion battery Graphite cathode in primary aluminium reduction cell a d= Na 2 L Dc 8H Na Cathode heaving
3 3 Outline VASP with van der Waals Functionals Energetics of the first stage alkali-metal graphite intercalation compounds (AM-GICs) Energetics of higher stage AM-GICs (n = 2 to 5) Charge transfer in AM-GICs Abnormal behavior of Na-GICs and Li-, K-GICs Diffusion
4 4 AM-GICs - basics Graphite and its intercalation compounds Weak inter-planer force van der Waals force Easily to be intercalated by both electron donor (Li, K, Na?) and acceptor (AlCl 3, SbF 5..) 3.42Å Å AB stacking Na bulk AA stacking
5 5 VASP with van der Waals functionals Vienna Ab initio Simulation Package Periodical boundary condition Test of new developed vdw functionals Binding energy of graphite
6 6 Outline VASP with van der Waals Functionals Energetics of the first stage alkali-metal graphite intercalation compounds (AM-GICs) Energetics of higher stage AM-GICs (n = 2 to 5) Charge transfer in AM-GICs Abnormal behavior of Na-GICs and Li-, K-GICs Diffusion
7 7 AM-GICs and their polytypes In plane super cell and polytypes Stage I MC 6 : α, β,γ(lic 6 : K) MC 6 : α, β(euc 6 ) MC 8 : α, β,γ, δ (KC 8, RbC 8 ) MC 8 : α, β,γ (CsC 8 ) MC 6 MC 8 P6/mmm C/2m P63/mmc Fddd
8 8 Energetics first stage Li GICs Unit: kj/mol (mev/f.u.) Exp: Li bulk + 6C in graphite LiC 6 - /Aα
9 9 Energetics first stage K GICs Unit: kj/mol (mev/f.u.)
10 10 Energetics first stage Na GICs Unit: kj/mol (mev/f.u.) All first stage Na- GICs are not stable!
11 11 Outline VASP with van der Waals Functionals Energetics of the first stage alkali-metal graphite intercalation compounds (AM-GICs) Energetics of higher stage AM-GICs (n = 2 to 5) Charge transfer in AM-GICs Abnormal behavior of Na-GICs and Li-, K-GICs Diffusion
12 12 Higher Stage AM-GICs Stage III (/αaba/ ) -- odd stages Graphen e layers with AA stacking or AB stacking Stage II (/αabβba/ ) -- even stages Literature: Stage II and above has AB stacking?
13 13 Higher Stage AM-GICs Formation energy of stoichiometric AM-GICs. Composition given as mole fraction of alkali metal x m. Stage II: empty graphite layer has AA stacking, from stage III keep AB stacking Na-GICs are not stable in all stages (n=2 to 5)!
14 14 Outline VASP with van der Waals Functionals Energetics of the first stage alkali-metal graphite intercalation compounds (AM-GICs) Energetics of higher stage AM-GICs (n = 2 to 5) Charge transfer in AM-GICs Abnormal behavior of Na-GICs and Li-, K-GICs Diffusion
15 15 Density of state Charge transfer Higher electrical conductivity Shift in fermi energy Chemical bond Characterized by complete charge transfer of AM to carbon
16 16 Objective VASP with van der Waals Functionals Energetics of the first stage alkali-metal graphite intercalation compounds (AM-GICs) Energetics of higher stage AM-GICs (n = 2 to 5) Charge transfer in AM-GICs Abnormal behavior of Na-GICs and Li-, K-GICs Diffusion
17 17 Abnormal behavior of Na-GICs ΔE1 ΔE2 ΔE3 Sum/ΔHf LiC NaC KC
18 18 Outline Why density functional theory (DFT)? VASP with van der Waals Functionals Energetics of the first stage alkali-metal graphite intercalation compounds (AM-GICs) Energetics of higher stage AM-GICs (n = 2 to 5) Charge transfer in AM-GICs Abnormal behavior of Na-GICs and Li-, K-GICs Diffusion
19 19 Defect Diffusion Point defects in alkali metal layer Interstitial Vacancy Frenkel defect (1) (2) Self-interstitial Frenkel defect (1) (2) Vacancy
20 20 Defect Diffusion Energetics of point defects in LiC 6, NaC 6, NaC 8, KC 8 ΔH (ev/f.u.) Interstitial 1 Interstitial 2 Vacancy Frenkel 1 Frenkel 2 LiC NaC x (Static) NaC KC x (Static) (Static)
21 21 Defect Diffusion Transition state theory Minimum energy path and saddle point for well defined initial and final state Diffusion barrier Nudged Elastic Band (NEB) B A
22 22 Defect Diffusion Transition state theory Saddle point Minimum energy path and diffusion barrier by Nudged Elastic Band (NEB) Vacancy diffusion (LiC 6 ) Meta stable Initial Final Initial Saddle point Meta stable Saddle point Final
23 23 Defect Diffusion LiC 6 Vacancy diffusion (preliminary) ω=kt/h exp [-(ΔE mig + ΔF vib )/kt] ω=ν 0 exp (-ΔE mig /kt)
24 24 Defect Diffusion LiC 6 NaC 6
25 25 Summary
26 26 Thank you for your attention!
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