Supporting Information
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- Ολυμπιάς Καραμανλής
- 7 χρόνια πριν
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1 Copyright WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany, Supporting Information for Adv. Sci., DI: /advs Strategies Based on itride Materials Chemistry to Stabilize Li Metal Anode Yizhou Zhu, Xingfeng He, and Yifei Mo*
2 Supporting Information Strategies Based on itride Materials Chemistry to Stabilize Li Metal Anode Yizhou Zhu 1, Xingfeng He 1, Yifei Mo 1,2 * 1 Department of Materials Science and Engineering, 2 University of Maryland Energy Research Center, University of Maryland, College Park, MD * yfmo@umd.edu 1
3 1. List of Compounds. The lithium ternary compounds Li-M-X (X =,, S, F) investigated in Fig. 1 are summarized in Table S1. The structures and energies of most compounds were obtained from the Materials Project (MP) database. We added 26 additional lithium ternary compounds (Table S2), of which 21 were predicted using substitution prediction algorithm and 5 were from Inorganic Crystal Structure Database (ICSD). Table S1. Lithium ternary compounds Li-M-X (X =,, S, F) Cation Ternary Compounds Li-M-X Cation Ternary Compounds Li-M-X Er 3+ LiEr 2, LiErS 2 Tm 3+ LiTm 2 Ho 3+ LiHo 2, LiHoS 2 Y 3+ LiY 2, LiYS 2, LiYF 4 Gd 3+ LiGd 2 Sm 3+ LiSmS 2 Ca 2+ LiCa Be 2+ LiBe, Li 2 BeF 4 Sr 2+ LiSr, Li 4 Sr 2 Mg 2+ LiMg Sc 3+ Li 3 Sc 2, LiSc 2, LiScS 2 Hf 4+ Li 2 Hf 2, Li 2 Hf 3, Li 6 Hf 2 7, Li 2 HfF 6 Zr 4+ Li 2 Zr 2, Li 6 Zr 2 7, Li2Zr 3, Li 2 ZrS 3, Li 4 ZrF 8, Li 2 ZrF 6, Li 3 Zr 4 F 19 a + LiaS K + LiKS Ce 4+ Li 2 Ce 2, Li 2 Ce 3, LiCeF 5 Si 4+ Li 2 Si 2 5, Li 8 Si 6, Li 4 Si 4, Li 8 SiS 6, Li 5 Si 3, Li 2 Si 2, LiSi 2 3 Li 2 Si 3, Li 2 SiS 3, Li 2 SiF 6 Al 3+ Li 3 Al 2, LiAl 5 8, LiAl 2, Li 5 Al 4, LiAlS 2, Li 5 AlS 4, Li 3 AlF 6 Zn 2+ LiZn, Li 10 Zn 4 9, Li 6 Zn 4, Li 2 ZnF 4 Ta 5+ Li 4 Ta 3, Li 7 Ta 4, LiTa 2, LiTa 3 8, Li 5 Ta 5, LiTa 3, Li 3 Ta 4, Li 3 TaS 4, LiTaF 6 Sn 4+ Li 2 Sn 2, Li 8 Sn 6, Li 2 Sn 3, Li 2 SnS 3, Li 2 SnF 6 Ga 3+ Li 3 Ga 2 LiGa 2, Li 5 Ga 4, LiGa 5 8, LiGaS 2, Li 3 GaF 6 b 5+ Li 7 b 4, Lib 2, Lib 3, Lib 3 8, b 4, Li 8 b 2 9 bs 4, LibF 6 Ge 4+ Li 5 Ge 3, Li 2 Ge 2, LiGe 2 3, Li 2 Ge 7 15, Li 4 Ge 4, Li 4 Ge 5 12, Li 2 Ge 3 Li 2 GeS 3, Li 4 GeS 4, Li 2 GeF 6 P 5+ LiP 2, Li 7 P 4, Li 4 P 2 7, LiP 3, Li 3 P 4, Li 3 PS 4, LiPF 6 V 5+ Li 7 V 4, LiV 2, Li 3 V 4, LiV 3, Li 3 VS 4, LiVF 6 Co 4+ Li 8 Co 6 In 3+ LiIn 2, LiInF 4 Ti 4+ Li 2 Ti 2, Li 5 Ti 3, Li 4 Ti 4, Li 2 Ti 3, Li 4 Ti 5 12, Li 2 TiS 3, Li 2 TiF 6 B 3+ Li 3 B 2, Li 2 B 4 7, LiB 2, Li 3 B 3, Li 3 B 7 12, Li 3 BS 3, Li 5 B 7 S 13, LiBF 4 i 2+ Li 2 if 4 Fe 3+ Li 3 Fe 2, LiFe 2, Li 5 Fe 4, Li 3 FeF 6 W 6+ Li 6 W 4, Li 2 W 4, Li 4 W 5 Mo 6+ Li 6 Mo 4, Li 2 Mo 4, Li 4 Mo 5 Mn 4+ LiMn 2 3, Li 2 Mn 2, Li 2 Mn 3, Li 4 Mn 5 12, Li 2 MnF 6 2
4 Table S2. Additional lithium ternary compounds. Compound Form. E (ev/atom) Spacegroup Structure source LiAlS P S- substitution from LiAl 2 (ICSD-23815) Li 5 AlS Pcab S- substitution from Li 5 Al 4 (ICSD-42697) Li 8 SiS P6 3 cm S- substitution from Li 8 Si 6 (ICSD-65176) Li 2 SiS Ccm2 1 S- substitution from Li 2 Si 3 (ICSD-853) Li 2 SiF P321 ICSD Li 2 Ge P-3m1 Ge-Zr substitution from Li 2 Zr 2 (ICSD ) LiGe Cmc2 1 Ge-Si substitution from LiSi 2 3 (ICSD-34118) Li 2 GeS Ccm2 1 S- substitution from Li 2 Ge 3 (ICSD ) Li 2 Sn P-3m1 Sn-Zr substitution from Li 2 Zr 2 (ICSD-78790) Li 2 SnS C2/c S- substitution from Li 2 Sn 3 (ICSD-21032) Li 2 SnF P-31m Sn-Zr substitution from Li 2 ZrF 6 (ICSD-2644) Li 2 Ti P-3m1 Ti-Zr substitution from Li 2 Zr 2 (ICSD-78790) Li 2 TiS C2/c S- substitution from Li 2 Ti 3 (ICSD-15150) Li 2 ZrS C2/c S- substitution from Li 2 Zr 3 (ICSD-94893) Lib R-3m Li-a, b-ta substitution from ata 2 (ICSD-67347) LibF R-3 ICSD LiTa R-3m Li-a substitution from ata 2 (ICSD ) Li 3 TaS C2/c S- substitution from Li 3 Ta 4 (ICSD ) LiTaF R-3 ICSD Li 2 ZnF Fd-3m Zn-i substitution from Li 2 if 4 (ICSD ) Li 2 HfF P-31m ICSD Li 2 Hf P-3m1 Hf-Zr substitution from Li 2 Zr 2 (ICSD-78790) LiCeF I4 1 /a ICSD LiV Pna2 1 Li-Mg, V-Si substitution from MgSi 2 (ICSD ) LiMn Cmc2 1 Mn-Si substitution from LiSi 2 3 (ICSD ) Li 2 Mn Pbca Mn-Si substitution from Li 2 Si 2 (ICSD ) 3
5 2. Lithiation/delithiation reaction of materials Table S3. Lithiation and delithiation reactions of typical Al-abiding ternary nitride, oxide, sulfide and fluoride. a) Li 3 Al 2 Potential ϕ (V) μ Li (ev) Δn Li ref. to Li/Li + ref. to Li metal per formula Phase equilibria Li 9 Al 4, / / 0 Li 3 Al Al, Li Al, 2 b) LiAl 2 Potential ϕ (V) μ Li (ev) Δn Li ref. to Li/Li + ref. to Li metal per formula Phase equilibria Li 9 Al 4, Li Li 9 Al 4, Li 5 Al Li 3 Al 2, Li 5 Al 4 / / 0 LiAl LiAl 5 8, Al 2 3, 2 c) LiAlS 2 Potential ϕ (V) μ Li (ev) Δn Li ref. to Li/Li + ref. to Li metal per formula Phase equilibria Li 9 Al 4, Li 2 S Li 3 Al 2, Li 2 S LiAl, Li 2 S Al, Li 2 S Li 5 AlS 4, Al / / 0 LiAlS Al 2 S 3, S d) Li 3 AlF 6 Potential ϕ (V) μ Li (ev) Δn Li ref. to Li/Li + ref. to Li metal per formula Phase equilibria Li 9 Al 4, LiF Li 3 Al 2, LiF LiAl, LiF LiF, Al / / 0 Li 3 AlF AlF 3, F 2 4
6 Table S4. Cathodic limits and lithiation reactions for all binary and ternary fluorides, sulfides, oxides and nitrides plotted in Fig. 1. The reaction energy E D normalized to per Li inserted is for the lithiation of selected compound to from the phase equilibria with Li metal. For materials that are stable against Li metal (i.e., with negative cathodic limit), the Phase equilibria at Li column lists the fully lithiated products after lithiation with overpotential. Compound Cathodic limit /V ref. to Li/Li + Phase equilibria at cathodic limit Phase equilibria at Li E D /ev norm. to Li Er , Er, Er ErF Er, LiF LiF, Er Er 2 S LiErS 2, ErS Er, Li 2 S LiErS Li 2 S, ErS Er, Li 2 S Er LiEr 2, Er Er, Li LiEr Er, Li 2 Er, Li Tm , Tm, Tm TmF Tm, LiF LiF, Tm Tm 2 S TmS, Li 2 S Li 2 S, Tm Tm LiTm 2, Tm Tm, Li LiTm Li 2, Tm Tm, Li Ho , Ho, Ho HoF LiF, Ho LiF, Ho Ho 2 S LiHoS 2, HoS Ho, Li 2 S LiHoS Li 2 S, HoS Ho, Li 2 S Ho LiHo 2, Ho Ho, Li LiHo Ho, Li 2 Ho, Li Y Y,, Y YF LiYF 4, Y Y, LiF LiYF Y, LiF LiF, Y Y 2 S Y 5 S 7, LiYS 2 Y, Li 2 S LiYS Li 2 S, YS Y, Li 2 S Y LiY 2, Y Y, Li LiY Y, Li 2 Y, Li La , La, La LaF La, LiF LiF, La La 2 S LaS, Li 2 S La, Li 2 S La La, Li 2 La, Li Gd , Gd, Gd GdF LiF, Gd LiF, Gd Gd 2 S GdS, Li 2 S Li 2 S, Gd Gd LiGd 2, Gd Li 2, Gd
7 LiGd Gd, Li 2 Li 2, Gd Sm , Sm, Sm SmF LiF, Sm Sm, LiF Sm 2 S LiSmS 2, SmS Sm, Li 2 S LiSmS Li 2 S, SmS Sm, Li 2 S Sm Sm, Li 2 Li 2, Sm Ca Ca 2, LiCa, Li 2 Ca LiCa , Li 2 Ca Li 2 Ca, CaF LiF, Li 2 Ca Li 2 Ca, LiF CaS Li 2 Ca, Li 2 S Li 2 S, Li 2 Ca Ca Li 2 Ca, Li 2 Li 2 Ca, Li d , d, d df d, LiF LiF, d d 2 S Li 2 S, ds Li 2 S, d d d, Li 2 d, Li Be LiBe, Be Be, LiBe Be,, Be BeF Li 2 BeF 4, Be Be, LiF Li 2 BeF Be, LiF Be, LiF BeS Li 2 S, Be Be, Li 2 S Be Be, Li 2 Be, Li SrLi SrLi 4 2, Sr 2, Sr 3 Li SrLi Sr 3 Li 2,, Sr 3 Li SrF Sr 3 Li 2, LiF Sr 3 Li 2, LiF SrS Sr 3 Li 2, Li 2 S Sr 3 Li 2, Li 2 S Sr Li 2, Sr Li 2, Sr 3 Li Mg LiMg 2, LiMg, Li 5 Mg LiMg , Li 5 Mg, Li 5 Mg MgF Mg, LiF Li 5 Mg, LiF MgS Mg, Li 2 S Li 5 Mg, Li 2 S Mg LiMg 2, Li 2 Li 2, Li 5 Mg Sc Li 3 Sc 2, Sc Sc, Li 3 Sc , Sc, Sc ScF Sc, LiF Sc, LiF Sc 2 S LiScS 2, ScS Sc, Li 2 S LiScS ScS, Li 2 S Sc, Li 2 S Sc LiSc 2, Sc Sc, Li LiSc Sc, Li 2 Li 2, Sc Hf Hf, Li 2 Hf 2, Hf Li 2 Hf , Hf, Hf HfF Li 2 HfF 6, Hf LiF, Hf Li 2 HfF Hf, LiF LiF, Hf HfS Li 2 S, Hf 2 S Hf, Li 2 S
8 Hf Hf, Li 2 Hf 3 Hf, Li Li 6 Hf Li 2, Hf Li 2, Hf Li 2 Hf Li 6 Hf 2 7, Hf Li 2, Hf Zr Li 2 Zr 2, Zr, Zr Li 2 Zr Zr 2, Zr, ZrF Li 3 Zr 4 F 19, Zr LiF, Zr Li 4 ZrF LiF, Zr LiF, Zr Li 2 ZrF Li 4 ZrF 8, Zr LiF, Zr Li 3 Zr 4 F Li 2 ZrF 6, Zr Zr, LiF ZrS Li(ZrS 2 ) 2 Li 2 S, Zr Li 2 ZrS Li(ZrS 2 ) 2, Li 2 S Zr, Li 2 S Zr Li 2 Zr 3, Zr 3 Zr, Li Li 6 Zr Li 2, Zr 3 Zr, Li Li 2 Zr Li 6 Zr 2 7, Zr 3 Zr, Li af LiF, a a, LiF a 2 S a, alis a, Li 2 S alis a, Li 2 S a, Li 2 S a Li 2, a a, Li KF LiF, K LiF, K K 2 S KLiS, K K, Li 2 S KLiS Li 2 S, K Li 2 S, K K Li 2, K K, Li Li 2 Ce Ce, Ce, CeF LiCeF 5, CeF 3 Ce, LiF LiCeF CeF 3, LiF Ce, LiF CeS Ce 2 S 3, Li 2 S Li 2 S, Ce Ce Ce 11 20, Li 2 Ce 3 Li 2, Ce Li 2 Ce Ce 11 20, Li 2 Ce, Li Al Li 3 Al 2, Li 9 Al 4, Li 9 Al Li 3 Al , Li 9 Al 4, Li 9 Al AlF Li 3 AlF 6, Al Li 9 Al 4, LiF Li 3 AlF Al, LiF Li 9 Al 4, LiF Al 2 S Al, LiAlS 2 Li 9 Al 4, Li 2 S LiAlS Li 5 AlS 4, Al Li 9 Al 4, Li 2 S Li 5 AlS Al, Li 2 S Li 9 Al 4, Li 2 S Al LiAl 5 8, Al Li 9 Al 4, Li LiAl Li 5 Al 4, Li 3 Al 2 Li 9 Al 4, Li Li 5 Al Li 2, Li 9 Al 4 Li 9 Al 4, Li LiAl LiAl 2, Al Li 9 Al 4, Li Si LiSi 2 3, Si Li 21 Si 5, LiSi Li 2 Si 2, Li 13 Si 4, Li 21 Si Li 2 Si Li 5 Si 3, Li 21 Si 5, Li 21 Si Li 5 Si , Li 21 Si 5, Li 21 Si
9 SiF Si, Li 2 SiF 6 Li 21 Si 5, LiF Li 2 SiF Si, LiF LiF, Li 21 Si SiS Li 2 SiS 3, Si Li 21 Si 5, Li 2 S Li 2 SiS Li 8 SiS 6, Si Li 21 Si 5, Li 2 S Li 8 SiS Si, Li 2 S Li 21 Si 5, Li 2 S Si Li 2 Si 2 5, Si Li 21 Si 5, Li Li 2 Si Li 4 Si 4, Si Li 21 Si 5, Li Li 2 Si Li 2 Si 3, Si Li 21 Si 5, Li Li 4 Si Li 13 Si 4, Li 8 Si 6 Li 21 Si 5, Li Li 8 Si Li 13 Si 4, Li 2 Li 2, Li 21 Si Zn Zn, Li 3 LiZn, LiZn 0.380, LiZn 3 LiZn, ZnF Zn, Li 2 ZnF 4 LiZn, LiF Li 2 ZnF Zn, LiF LiZn, LiF ZnS Zn, Li 2 S LiZn, Li 2 S Zn Li 10 Zn 4 9, Zn Li 2, LiZn Li 6 Zn Li 2, Zn LiZn, Li Li 10 Zn Li 6 Zn 4, Zn LiZn, Li In Li 3, In, Li 13 In InF In, LiInF 4 LiF, Li 13 In LiInF LiF, In LiF, Li 13 In In 2 S InS, Li 2 S Li 13 In 3, Li 2 S In LiIn 2, In Li 13 In 3, Li LiIn In, Li 2 Li 13 In 3, Li Eu , Eu, Eu EuF EuF 2, LiF Eu, LiF Eu Eu, Li 2 Li 2, Eu Ta Li 2 Ta 3 5 Ta, Li 4 Ta Li 7 Ta 4, Ta, Ta Li 7 Ta , Ta, Ta LiTa Li 2 Ta 3 5, Li 4 Ta 3, Ta TaF Ta, LiTaF 6 LiF, Ta LiTaF LiF, Ta LiF, Ta Li 3 TaS Li 2 S, Li 2 (TaS 2 ) 3 Li 2 S, Ta Ta LiTa 3 8, Ta Li 2, Ta LiTa Li 3 Ta 4, Ta Li 2, Ta Li 3 Ta Li 5 Ta 5, Ta Ta, Li LiTa LiTa 3, Ta Ta, Li Li 5 Ta Ta, Li 2 Li 2, Ta Li 5 Ti , Ti 2, Ti Li 2 Ti Ti, Li 5 Ti 3, Ti TiF TiF 3, Li 2 TiF 6 Ti, LiF Li 2 TiF TiF 3, LiF Ti, LiF
10 TiS Li(TiS 2 ) 3 Ti, Li 2 S Li 2 TiS Li 2 S, LiTiS 2 Ti, Li 2 S Ti LiTi 2 4 Ti, Li Li 2 Ti LiTi 2, Li 4 Ti 4 Ti, Li Li 4 Ti Ti 3, Li 2 Ti, Li Li 4 Ti Li 7 Ti 11 24, Li 2 Ti 3 Ti, Li Li 2 Sn , Li 13 Sn 5 Li 17 Sn 4, SnF SnF 3, Li 2 SnF 6 LiF, Li 17 Sn Li 2 SnF SnF 2, LiF LiF, Li 17 Sn SnS Li 2 SnS 3, SnS Li 2 S, Li 17 Sn Li 2 SnS SnS, Li 2 S Li 17 Sn 4, Li 2 S Sn Li 2 Sn 3, Sn 5 6 Li 17 Sn 4, Li Li 8 Sn Li 2, Sn Li 17 Sn 4, Li Li 2 Sn Li 8 Sn 6, Sn Li 17 Sn 4, Li B Li 3 B 2, LiB, LiB Li 3 B , LiB LiB, BF B, LiBF 4 LiF, LiB LiBF B, LiF LiB, LiF B 2 S B, Li 5 B 7 S 13 Li 2 S, LiB Li 3 BS B, Li 2 S LiB, Li 2 S Li 5 B 7 S Li 3 BS 3, B Li 2 S, LiB B B 6, Li 3 B 7 12 LiB, Li Li 3 B Li 7 B 18, Li 2 Li 2, LiB Li 2 B LiB 2, B 6 Li 2, LiB Li 3 B Li 2 B 4 7, B 6 LiB, Li LiB B 6, Li 3 B 3 Li 2, LiB Ga Li 3 Ga 2, LiGa Li 2 Ga, Li 3 Ga , Li 2 Ga Li 2 Ga, GaF Li 3 GaF 6, Ga Li 2 Ga, LiF Li 3 GaF Ga, LiF Li 2 Ga, LiF Ga 2 S LiGaS 2, GaS Li 2 Ga, Li 2 S LiGaS Ga, Li 2 S Li 2 Ga, Li 2 S Ga LiGa 5 8, Ga Li 2 Ga, Li LiGa Li 5 Ga 4, Ga Li 2 Ga, Li LiGa Ga, LiGa 2 Li 2 Ga, Li Li 5 Ga Ga, Li 2 Li 2 Ga, Li if i, Li 2 if 4 i, LiF Li 2 if i, LiF i, LiF i Li 2, i Li 2, i Li 7 b , b b, Lib b, Li 7 b 4, b bf b 2 F 5, LibF 6 b, LiF LibF b 2 F 5, LiF b, LiF
11 bs Li 2 S, Li 5 (bs 2 ) 7 b, Li 2 S b Lib 3 8, b Li 2, b Lib b 4, Lib 2 Li 2, b Lib b 12 29, Lib 3 b, Li Li 8 b Lib 2, Li 2 b, Li b Li 8 b 2 9, Lib 2 b, Li Fe Fe 3, Li 3 Fe 2, Fe Li 3 Fe , Fe Fe, FeF LiFe 2 F 6 Fe, LiF Li 3 FeF FeF 2, LiF Fe, LiF Fe Fe 3 4, LiFe 2 Fe, Li Li 5 Fe Li 2, Fe Fe, Li LiFe Li 2 Fe 2 Fe, Li Ge LiGe 2 3, Ge, Li 15 Ge Li 5 Ge Li 15 Ge 4, Li 15 Ge 4, LiGe Li 2 Ge 2, Ge, Li 15 Ge Li 2 Ge Li 5 Ge 3, LiGe Li 15 Ge 4, GeF Ge 5 F 12, Li 2 GeF 6 LiF, Li 15 Ge Li 2 GeF LiF, Ge Li 15 Ge 4, LiF GeS GeS, Li 2 GeS 3 Li 2 S, Li 15 Ge Li 4 GeS Li 2 S, Ge Li 2 S, Li 15 Ge Li 2 GeS Li 4 GeS 4, Ge Li 15 Ge 4, Li 2 S Ge Li 2 Ge 7 15, Ge Li 15 Ge 4, Li Li 4 Ge Ge, Li 2 Li 2, Li 15 Ge Li 2 Ge Li 4 Ge 5 12, Ge Li 2, Li 15 Ge Li 4 Ge Li 2 Ge 3, Ge Li 2, Li 15 Ge Li 2 Ge Ge, Li 4 Ge 4 Li 2, Li 15 Ge CuF LiF, Cu LiCu 3, LiF CuS Cu 7 S 4, Li 2 S LiCu 3, Li 2 S Cu LiCu LiCu 3, Li W Li 5 W 7 12, 2, W Li 6 W , W, W WF LiWF 6 W, LiF W Li 2 W 4, W W, Li Li 2 W Li 4 W 5, W Li 2, W Li 4 W W, Li 2 W, Li YbS YbS, LiS 4 Yb, Li 2 S Yb Yb, Li 2 Yb, Li P LiP 2, P Li 3 P, LiP Li 7 P 4, Li 3 P Li 3 P, Li 7 P Li 3 P, Li 3 P, PF P, LiPF 6 Li 3 P, LiF LiPF P, LiF Li 3 P, LiF
12 P 2 S Li 3 PS 4, P 4 S 9 Li 3 P, Li 2 S Li 3 PS P, Li 2 S Li 3 P, Li 2 S P LiP 3, P Li 3 P, Li Li 4 P Li 3 P 4, P Li 3 P, Li Li 3 P Li 2, Li 3 P Li 3 P, Li LiP P, Li 4 P 2 7 Li 3 P, Li Li 6 Mo , Mo, Mo MoF Li 2 MoF 6 LiF, Mo Mo Mo 8 23, Li 2 Mo 4 Mo, Li Li 2 Mo Li 2 Mo 3, Li 4 Mo 5 Li 2, Mo Li 4 Mo Mo, Li 2 Mo, Li Li 7 V , V, V LiV V, Li 7 V 4, V VF VF 4, LiVF 6 V, LiF LiVF Li 2 VF 6 V, LiF Li 3 VS V 3 S 4, Li 2 S V, Li 2 S V LiV 3, V 3 7 V, Li Li 3 V Li 2, LiV 2 Li 2, V LiV LiV 2 5, Li 3 V 4 V, Li Li 2 Mn Li 7 Mn 4, Mn 2, Mn MnF MnF 3, Li 2 MnF 6 LiF, Mn Li 2 MnF LiF, Li 2 MnF 5 LiF, Mn MnS Li(MnS 2 ) 2 Mn, Li 2 S Mn Mn 2 3, Li 5 Mn 7 16 Li 2, Mn Li 2 Mn Li 2, LiMn 2 Mn, Li Li 4 Mn Li 5 Mn 7 16, Li 2 Mn 3 Mn, Li CoF LiCoF 4 LiF, Co CoS Co 3 S 4, Li 2 S Co, Li 2 S Co Li(Co 2 ) 2 Co, Li Li 8 Co Li 5 Co 4, Li 2 Co, Li
13 3. Comparison between DFT calculated and experimental values To evaluate the error of the DFT calculation results, we compared the formation enthalpy of binary nitrides and the potential (referenced to Li/Li + ) of lithium conversion reaction of binary nitrides based on the following reaction M x y + 3y Li y + x M. These results are summarized and compared in Table S5. We found that the calculated conversion reaction potential is general in agreement with the experimental value with an error of less than 0.1 V. Table S5. Experimental and calculated formation enthalpy and conversion reaction potential of binary nitrides. (ev/atom) ΔH cal. (ev/atom) ϕ exp. (V) ϕ cal. (V) Ta Ca Ga V b Be Hf Cr Ce Ta Zn Ti U B La Zr Si Al Mg Cr Th Pu Eu Y Th Sc In * Chase, M. W. IST-JAAF thermochemical tables 4th ed.; ational Institute of Standards and Technology: Gaithersburg, ΔH exp. * 12
14 4. Li-M-- grand potential phase diagrams Figure S1. Grand potential phase diagrams in equilibrium with Li metal. The composition ranges that form passivating interphase and that form non-passivating interphase are colored green and red, respectively. (a) Li 2 (b) Li 2 Li 3 B 2 LiB B Li 2 Zr 2 Zr Zr 3 2 Zr Zr (c) Li 2 (d) Li 2 Li 16 (Ta 4 ) 2 (e) Li 7 Ta 4 Li 4 Ta 3 Li 2 Ta Ta (f) Li 5 Ti 3 Ti Ti 2 Li 2 Ti 6 Ti Ti Li 5 Si 3 Li 21 Si 5 Si Li 7 V 4 V 2 V V (g) Li 2 (h) Li 2 Li 6 W 4 W W LiMg Li 5 Mg Mg 13
15 (i) Li 2 (j) Li 2 Li 4 Cl LiCl Cl Li 10 Br 3 Li 5 Br 2 LiBr Br (k) Li 2 (l) Li 2 Li 7 I 2 LiI I Sn Sn (m) Li 2 (n) Li 2 Li 2 Ga Ga LiZn Zn 14
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Supporting Information
Supporting Information rigin of the Regio- and Stereoselectivity of Allylic Substitution of rganocopper Reagents Naohiko Yoshikai, Song-Lin Zhang, and Eiichi Nakamura* Department of Chemistry, The University
Sample BKC-10 Mn. Sample BKC-23 Mn. BKC-10 grt Path A Path B Path C. garnet resorption. garnet resorption. BKC-23 grt Path A Path B Path C
0.5 0.45 0.4 0.35 0.3 Sample BKC-10 Mn BKC-10 grt Path A Path B Path C 0.12 0.1 0.08 Mg 0.25 0.06 0.2 0.15 0.04 0.1 0.05 0.02 0 0 0.01 0.02 0.03 0.04 0.05 0.06 0.07 0.08 Core Rim 0.9 0.8 Fe 0 0 0.01 0.02
Appendix B Table of Radionuclides Γ Container 1 Posting Level cm per (mci) mci
3 H 12.35 Y β Low 80 1 - - Betas: 19 (100%) 11 C 20.38 M β+, EC Low 400 1 5.97 13.7 13 N 9.97 M β+ Low 1 5.97 13.7 Positrons: 960 (99.7%) Gaas: 511 (199.5%) Positrons: 1,199 (99.8%) Gaas: 511 (199.6%)
ΠΑΡΑΡΤΗΜΑ V. Πρότυπα δυναμικά αναγωγής ( ) ΠΡΟΤΥΠΑ ΔΥΝΑΜΙΚΑ ΑΝΑΓΩΓΗΣ ΣΤΟΥΣ 25 o C. Ημιαντιδράσεις αναγωγής , V. Antimony. Bromine. Arsenic.
ΠΑΡΑΡΤΗΜΑ V. ΠΡΟΤΥΠΑ ΔΥΝΑΜΙΚΑ ΑΝΑΓΩΓΗΣ ΣΤΟΥΣ 5 o C ΠΑΡΑΡΤΗΜΑ V. Πρότυπα δυναμικά αναγωγής ΠΡΟΤΥΠΑ ΔΥΝΑΜΙΚΑ ΑΝΑΓΩΓΗΣ ΣΤΟΥΣ 5 o C, V, V Auminum Bervium A ( H ) e A H. 0 Be e Be H. 1 ( ) [ ] e A F. 09 AF
Mean bond enthalpy Standard enthalpy of formation Bond N H N N N N H O O O
Q1. (a) Explain the meaning of the terms mean bond enthalpy and standard enthalpy of formation. Mean bond enthalpy... Standard enthalpy of formation... (5) (b) Some mean bond enthalpies are given below.
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Si + Al Mg Fe + Mn +Ni Ca rim Ca p.f.u
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