Electron transfer through solid-electrolyte-interphase layers formed on Si anodes of Li-ion batteries

Electrochimica Acta

Volumn 140, Issue , 2014, Pages 250-257

  Benitez, L ^a   Cristancho, D ^a   Seminario, J M ^a   Martinez De La Hoz, J M ^a   Balbuena, P B ^a  

^a Texas AandM University   (United States)

Author keywords

ab initio molecular dynamics; density functional theory; electron transfer; Green's function; solid electrolyte interphase

Indexed keywords

ANODES; COMPOSITE FILMS; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; ETHYLENE; FILM GROWTH; GREEN'S FUNCTION; LITHIUM; LITHIUM BATTERIES; MOLECULAR DYNAMICS; SEEBECK EFFECT;

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; APPLIED POTENTIALS; COMPARATIVE ANALYSIS; ELECTRON TRANSFER; FUNCTION APPROACHES; INTERFACIAL SYSTEMS; SOLID ELECTROLYTE INTERPHASE; LI-ION BATTERIES; SI ANODES;

SOLID ELECTROLYTES; DENSITY FUNCTIONAL THEORY;

EID: 84906951421     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.electacta.2014.05.018     Document Type: Article

References (56)

1. Y. Yin, and L.G.Y. Wan Silicon-based nanomaterials for lithium-ion batteries Chinese Science Bulletin 57 2012 32
2. J.R. Szczech, and S. Jin Nanostructured silicon for high capacity lithium battery anodes Energy & Environmental Science 4 2011 56
3. M.J. Chon, V.A. Sethuraman, A. McCormick, V. Srinivasan, and P.R. Guduru Real-Time Measurement of Stress and Damage Evolution during Initial Lithiation of Crystalline Silicon Physical Review Letters 107 2011 045503
4. R. Benedek, and M.M. Thackeray Lithium reactions with intermetallic-compound electrodes Journal of Power Sources 110 2002 406
5. C. Becker, K. Strawhecker, and Q.L.C. McAllister In Situ Atomic Force Microscopy of Lithiation and Delithiation of Silicon Nanostructures for Lithium Ion Batteries ACS Nano 7 2013 9173
6. P.B. Balbuena, and Y.X. Wang Lithium Ion Batteries 2004 Solid Electrolyte Interphase London
7. Y. Wang, S. Nakamura, M. Ue, and P.B. Balbuena Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: Reduction mechanisms of ethylene carbonate J. Am. Chem. Soc. 123 2001 11708
8. J.M. Martinez de la Hoz, K. Leung, and P.B. Balbuena Reduction Mechanisms of Ethylene Carbonate on Si Anodes: Effects of Degree of Lithiation and Nature of Exposed Surface ACS Applied Materials & Interfaces 5 2013 13457
9. M. Nie, D.P. Abraham, Y. Chen, A. Bose, and B.L. Lucht Silicon Solid Electrolyte Interphase (SEI) of Lithium Ion Battery Characterized by Microscopy and Spectroscopy Journal of Physical Chemistry C 117 2013 13403
10. B. Philippe, R. Dedryvere, J. Allouche, F. Lindgren, M. Gorgoi, H. Rensmo, D. Gonbeau, and K. Edstrom Nanosilicon Electrodes for Lithium-Ion Batteries: Interfacial Mechanisms Studied by Hard and Soft X-ray Photoelectron Spectroscopy Chemistry of Materials 24 2012 1107
11. M. Nie, D. Chalasani, D.P. Abraham, Y. Chen, A. Bose, and B.L. Lucht Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy Journal of Physical Chemistry C 117 2013 1257
12. R. Elazari, G. Salitra, G. Gershinsky, A. Garsuch, A. Panchenko, and D. Aurbach Li Ion Cells Comprising Lithiated Columnar Silicon Film Anodes, TiS2 Cathodes and Fluoroethyene Carbonate (FEC) as a Critically Important Component Journal of the Electrochemical Society 159 2012 A1440
13. C. Pereira-Nabais, J. Swiatowska, A. Chagnes, F. Ozanam, A. Gohier, P. Tran-Van, C.S. Cojocaru, M. Cassir, and P. Marcus Interphase chemistry of Si electrodes used as anodes in Li-ion batteries Applied Surface Science 266 2013 5
14. B. Philippe, R. Dedryvere, M. Gorgoi, H. Rensmo, D. Gonbeau, and K. Edstrom Role of the LiPF6 Salt for the Long-Term Stability of Silicon Electrodes in Li-Ion Batteries - A Photoelectron Spectroscopy Study Chemistry of Materials 25 2013 394
15. C.K. Chan, R. Ruffo, S.S. Hong, and Y. Cui Surface chemistry and morphology of the solid electrolyte interphase on silicon nanowire lithium-ion battery anodes Journal of Power Sources 189 2009 1132
16. D.E. Arreaga-Salas, A.K. Sra, K. Roodenko, Y.J. Chabal, and C.L. Hinkle Progression of Solid Electrolyte Interphase Formation on Hydrogenated Amorphous Silicon Anodes for Lithium-Ion Batteries Journal of Physical Chemistry C 116 2012 9072
17. Y. Wang, S. Nakamura, K. Tasaki, and P.B. Balbuena Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: How does vinylene carbonate play its role as an electrolyte additive? J. Am. Chem. Soc. 124 2002 4408
18. K. Leung Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms Chemical Physics Letters 568 2013 1
19. J.M. Yu, P.B. Balbuena, J. Budzien, and K. Leung Hybrid DFT Functional-Based Static and Molecular Dynamics Studies of Excess Electron in Liquid Ethylene Carbonate Journal of the Electrochemical Society 158 2011 A400
20. K. Leung, and J.L. Budzien Ab initio molecular dynamics simulations of the initial stages of solid-electrolyte interphase formation on lithium ion battery graphitic anodes Physical Chemistry Chemical Physics 12 2010 6583
21. K. Leung, S.B. Rempe, M.E. Foster, Y. Ma, J.M. Martinez-delaHoz, N. Sai, and P.B. Balbuena Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries J. Electrochem. Soc. 161 2014 A213
22. Y.C. Chen, C.Y. Ouyang, L.J. Song, and Z.L. Sun Electrical and Lithium Ion Dynamics in Three Main Components of Solid Electrolyte Interphase from Density Functional Theory Study Journal of Physical Chemistry C 115 2011 7044
23. F. Tran, and P. Blaha Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential Physical Review Letters 102 2009 226401
24. Y. Ishii, J. Murakami, and M. Itoh Optical spectra of excitons in lithium oxide Journal of the Physical Society of Japan 68 1999 696
25. B. Lee, C.K. Lee, S. Han, J. Lee, and C.S. Hwang First-principles calculation of capacitance including interfacial effects J. Appl. Phys. 103 2008 024106
26. G. Kresse, and J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Physical Review B 54 1996 11169
27. G. Kresse, and J. Furthmuller Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Computational Materials Science 6 1996 15
28. G. Kresse, and J. Hafner Ab initio molecular dynamics for open-shell transition metals Physical Review B 48 1993 13115 13118
29. G. Kresse, and J. Hafner Ab initio molecular dynamics for liquid metals Physical Review B 47 1993 558
30. G. Kresse, and J. Hafner Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium Physical Review B 49 1994 14251
31. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865
32. P.E. Blöchl Projector augmented-wave method Physical Review B 50 1994 17953
33. G. Kresse, and D. Joubert From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B 59 1999 1758
34. H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Physical Review B 13 1976 5188
35. Materials Studio v5 5.0.0, Accelrys Software Inc, 2010.
36. C. Song, W. Wu, and A. Al-Ostaz GeoCongress 2008 2008 American Society of Civil Engineers 1012 1019
37. G. Henkelman, A. Arnaldsson, and H. Jónsson A fast and robust algorithm for Bader decomposition of charge density Computational Materials Science 36 2006 354
38. E. Sanville, S.D. Kenny, R. Smith, and G. Henkelman Improved grid-based algorithm for Bader charge allocation Journal of Computational Chemistry 28 2007 899
39. K. Raghavachari, Perspective on Density functional thermochemistry. III. The role of exact exchange - Becke AD (1993) J Chem Phys 98:5648-52, Theoretical Chemistry Accounts, 103 (2000) 361.
40. M.J.T. Frisch, G. W.; Schlegel, H. B.; Scuseria, G. E.;, M.A.C. Robb, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.;, G.A.N. Petersson, H.; Caricato, M.; Li, X.; Hratchian, H. P.;, A.F.B. Izmaylov, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.;, M.T. Ehara, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, Y.K. T.; Honda, O.; Nakai, H.; Vreven, T.; Montgomery, J.; J. A., J.E.O. Peralta, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, V.N.K. K. N.; Staroverov, R.; Normand, J.; Raghavachari, K.;, A.B. Rendell, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.J.K. N.; Millam, M.; Knox, J. E.; Cross, J. B.; Bakken, V.;, C.J. Adamo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.;, A.J.C. Austin, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.;, K.Z. Morokuma, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; O. Farkas, Foresman, J. B.; €, J.V.C. Ortiz, J.;, Fox, D. J. Gaussian 09, revision A.02; CT, W, Gaussian, Inc., 2009.
41. J.M. Seminario, and L.M. Yan Ab initio analysis of electron currents in thioalkanes International Journal of Quantum Chemistry 102 2005 711
42. D. Cristancho, and J.M. Seminario Polypeptides in alpha-helix conformation perform as diodes Journal of Chemical Physics 132 2010 065102
43. N. Kumar, and J.M. Seminario Design of Nanosensors for Fissile Materials in Nuclear Waste Water Journal of Physical Chemistry C 117 2013 24033
44. G.I. Cardenas-Jiron, P. Leon-Plata, D. Cortes-Arriagada, and J.M. Seminario Electrical Characteristics of Cobalt Phthalocyanine Complexes Adsorbed on Graphene Journal of Physical Chemistry C 115 2011 16052
45. R. Dovesi, M. Causa, R. Orlando, C. Roetti, and V.R. Saunders Abinitio Approach to Molecular-Crystals - a Periodic Hartree-Fock Study of Crystalline Urea J Chem Phys 92 1990 7402
46. R. Dovesi, V.R. Saunders, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N.M. Harrison, I.J. Bush, P. D'Arco, and M. Llunell CRYSTAL06 User's Manual 2006 University of Torino Torino
47. C. Roetti C. Pisani, Quantum-Mechanical Ab-initio Calculation of the properties of Crystalline Materials 1996 Springer-Verlag Berlin 125 137
48. M. Buttiker, Y. Imry, R. Landauer, and S. Pinhas Generalized many-channel conductance formula with application to small rings Physical Review B 31 1985 6207
49. R. Landauer Spatial Variation of Currents and Fields Due to Localized Scatterers in Metallic conduction IBM J. Res. Dev. 1 1957 223
50. R. Landauer Electrical resistance of disordered one-dimensional lattices Philos. Mag. 21 1970 863
51. R. Landauer Comment on Lodder exact electromigration theory Solid State Commun 72 1989 867
52. R.W. Landauer Irreversibility and Heat Generation in the Computing Process IBM J. Res. Dev. 5 1961 183 191
53. S. Datta Electronic Transport in Mesoscopic Systems 1995 Cambridge University Press Cambridge, UK
54. K. Xu Nonaqueous liquid electrolytes for lithium-based rechargeable batteries Chemical Reviews 104 2004 4303
55. D.D.D. Ma, C.S. Lee, F.C.K. Au, S.Y. Tong, and S.T. Lee Small-diameter silicon nanowire surfaces Science 299 2003 1874
56. J. Christensen, and J. Newman A mathematical model for the lithium-ion negative electrode solid electrolyte interphase Journal of the Electrochemical Society 151 2004 A1977