Role of Li2O2@Li2CO3 Interfaces on Charge Transport in Nonaqueous Li-Air Batteries

Journal of Physical Chemistry C

Volumn 119, Issue 32, 2015, Pages 18066-18073

  Mekonnen, Yedilfana S ^a   Garcia Lastra, Juan M ^a   Hummelshøj, Jens S ^b   Jin, Chengjun ^a   Vegge, Tejs ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRODES; ELECTROLYTES; ELECTRON TRANSPORT PROPERTIES; LITHIUM-AIR BATTERIES;

ELECTROLYTE INTERFACES; ELECTRON TRANSPORT; ELECTRONIC CONDUCTIVITY; ELECTRONIC TRANSPORT PROPERTIES; INTERFACE LAYER; NON-EQUILIBRIUM GREEN'S FUNCTION; OXYGEN ELECTRODE; THREE ORDERS OF MAGNITUDE;

LITHIUM COMPOUNDS;

EID: 84939159062     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b04432     Document Type: Article

References (38)

1. Tarascon, J. M.; Armand, M. Issues and Challenges Facing Rechargeable Lithium Batteries Nature 2001, 414, 359-367 10.1038/35104644
2. Armand, M.; Tarascon, J. M. Building Better Batteries Nature 2008, 451, 652-657 10.1038/451652a
3. Balaish, M.; Kraytsberg, A.; Ein-Eli, Y. A Critical Review on Lithium-Air Battery Electrolytes Phys. Chem. Chem. Phys. 2014, 16, 2801-2822 10.1039/c3cp54165g
4. 2 Batteries J. Phys. Chem. Lett. 2012, 3, 997-1001 10.1021/jz300243r
5. 2): A Model Study Chem. Mater. 2013, 25, 77 10.1021/cm303226g
6. 2 Batteries J. Power Sources 2012, 215, 240-247 10.1016/j.jpowsour.2012.05.021
7. 2 Batteries J. Chem. Phys. 2011, 135, 214704 10.1063/1.3663385
8. 2 Poisoning on Overvoltages and Discharge Capacity in Non-Aqueous Li-Air Batteries J. Chem. Phys. 2014, 140, 121101 10.1063/1.4869212
9. 2 Batteries ACS Appl. Mater. Interfaces 2015, 7, 4039-4047 10.1021/am5083254
10. Albertus, P.; Girishkumar, G.; McCloskey, B.; Sánchez-Carrera, R. S.; Kozinsky, B.; Christensen, J.; Luntz, A. C. Identifying Capacity Limitations in the Li/Oxygen Battery Using Experiments and Modeling J. Electrochem. Soc. 2011, 158, A343-A351 10.1149/1.3527055
11. 3 and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries J. Phys. Chem. C 2013, 117, 8579-8593 10.1021/jp310591u
12. Fracassi, P. F.; Klein, M. L.; Della Valle, R. G. Lattice Dynamics of Ionic Molecular Crystals in the Rigid Ion Approximation, Phases II and III of Sodium Superoxide Canada J. Phys. 1984, 62, 54-64 10.1139/p84-009
13. Chen, J.; Hummelshøj, J. S.; Thygesen, K. S.; Myrdal, J. S. G.; Nørskov, J. K.; Vegge, T. The Role of Transition Metal Interfaces on the Electronic Transport in Lithium-air Batteries Catal. Today 2011, 165, 2-9 10.1016/j.cattod.2010.12.022
14. 2 Acta Crystallogr., Sect. B: Struct. Sci. 2005, B61, 133-136 10.1107/S0108768105003629
15. Hummelshøj, J. S.; Blomqvist, J.; Datta, S.; Vegge, T.; Rossmeisl, J.; Thygesen, K.; Luntz, A. C.; Jacobsen, K. W.; Nørskov, J. K. Communication: Elementary Oxygen Electrode Reactions in the Aprotic Li-Air Battery J. Chem. Phys. 2010, 132, 071101
16. 2 J. Chem. Phys. 2011, 135, 121101
17. 2 {0001} Surfaces J. Mater. Sci. 2012, 47, 7564-7570 10.1007/s10853-012-6552-6
18. 2 Electrochemistry J. Chem. Phys. 2013, 138, 034703 10.1063/1.4773242
19. 3 Z. Kristallogr. 1979, 150, 133-138 10.1524/zkri.1979.150.1-4.133
20. Mo, Y.; Ong, S. P.; Ceder, G. First-Principles Study of the Oxygen Evolution Reaction of Lithium Peroxide in the Lithium-Air Battery Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 205446 10.1103/PhysRevB.84.205446
21. 3) Surf. Sci. 2007, 601, 3012-3019 10.1016/j.susc.2007.05.004
22. Ernzerhof, M.; Scuseria, G. E. Perspective on "Inhomogeneous Electron Gas" Theor. Chem. Acc. 2000, 103, 259-262 10.1007/s002149900030
23. Kohn, W.; Sham, L. J. Self-Consistent Equation Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138 10.1103/PhysRev.140.A1133
24. Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. A Real-Space Grid Implementation of the Projector Augmented Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 71, 035109 10.1103/PhysRevB.71.035109
25. Enkovaara, J.; Rostgaard, C.; Mortensen, J. J.; Chen, J.; Dułak, M.; Ferrighi, L.; Gavnholt, J.; Glinsvad, C.; Haikola, V.; Hansen, H. a et al. Electronic Structure Calculations with GPAW: A Real-Space Implementation of the Projector Augmented-Wave Method J. Phys.: Condens. Matter 2010, 22, 253202 10.1088/0953-8984/22/25/253202
26. Bahn, S. R.; Jacobsen, K. W. An Object-Oriented Scripting Interface to a Legacy Electronic Strcture Code Comput. Sci. Eng. 2002, 4, 56-66 10.1109/5992.998641
27. Blochl, P. E. Projected Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
28. Hammer, B.; Hansen, L.; Nørskov, J. Improved Adsorption Energetics within Density-Functional Theory Using Revised Perdew-Burke-Ernzerhof Functionals Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 7413-7421 10.1103/PhysRevB.59.7413
29. Henkelman, G.; Jonsson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points J. Chem. Phys. 2000, 113, 9978-9985 10.1063/1.1323224
30. Hanggi, P.; Talkner, P.; Borkovec, M. Reaction-Rate Theory: Fifty Years after Kramers Rev. Mod. Phys. 1990, 62, 251-342 10.1103/RevModPhys.62.251
31. Vegge, T.; Rasmussen, T.; Leffers, T.; Pedersen, O.; Jacobsen, K. Determination of the of Rate Cross Slip of Screw Dislocations Phys. Rev. Lett. 2000, 85, 3866-3869 10.1103/PhysRevLett.85.3866
32. Atomistix ToolKit version 2014.1, QuantumWise A/S (www.quantumwise.com).
33. Brandbyge, M.; Mozos, J.-L.; Ordejón, P.; Taylor, J.; Stokbro, K. Density-Functional Method for Nonequilibrium Electron Transport Phys. Rev. B: Condens. Matter Mater. Phys. 2002, 65, 165401 10.1103/PhysRevB.65.165401
34. Soler, J. M.; Artacho, E.; Gale, J. D.; Garcia, A.; Junquera, J.; Ordejon, P.; Sanchez-Portal, D. The SIESTA Method for Ab Initio Order-N Materials Simulation J. Phys.: Condens. Matter 2002, 14, 2745-2779 10.1088/0953-8984/14/11/302
35. 2 Batteries Energy Environ. Sci. 2014, 7, 720-727 10.1039/C3EE42446D
36. Radin, M. D.; Siegel, D. J. Charge Transport in Lithium Peroxide: Relevance for Rechargeable Metal-air Batteries Energy Environ. Sci. 2013, 6, 2370-2379 10.1039/c3ee41632a
37. 3: Implications for Li-Air Batteries J. Phys. Chem. C 2013, 117, 5568-5577 10.1021/jp3107809
38. Wang, W.; Ruiz, I.; Guo, S.; Favors, Z.; Bay, H. H.; Ozkan, M.; Ozkan, C. S. Hybrid Carbon Nanotube and Graphene Nanostructures for Lithium Ion Battery Anodes Nano Energy 2014, 3, 113-118 10.1016/j.nanoen.2013.10.005