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

Electrochimica Acta - Tập 140 - Trang 250-257 - 2014
L. Benitez1, D. Cristancho2,3, J.M. Seminario2,3,1, J.M. Martinez de la Hoz2,3, P.B. Balbuena2,3
1Department of Electrical and Computer Engineering Texas A&M University, College Station, TX 77843
2Department of Chemical Engineering Texas A&M University, College Station, TX 77843
3Department of Materials Science and Engineering Texas A&M University, College Station, TX 77843

Tài liệu tham khảo

Yin, 2012, Silicon-based nanomaterials for lithium-ion batteries, Chinese Science Bulletin, 57, 32, 10.1007/s11434-012-5017-2 Szczech, 2011, Nanostructured silicon for high capacity lithium battery anodes, Energy & Environmental Science, 4, 56, 10.1039/C0EE00281J Chon, 2011, Real-Time Measurement of Stress and Damage Evolution during Initial Lithiation of Crystalline Silicon, Physical Review Letters, 107, 045503, 10.1103/PhysRevLett.107.045503 Benedek, 2002, Lithium reactions with intermetallic-compound electrodes, Journal of Power Sources, 110, 406, 10.1016/S0378-7753(02)00204-5 Becker, 2013, In Situ Atomic Force Microscopy of Lithiation and Delithiation of Silicon Nanostructures for Lithium Ion Batteries, ACS Nano, 7, 9173, 10.1021/nn4037909 Balbuena, 2004 Wang, 2001, Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: Reduction mechanisms of ethylene carbonate, J. Am. Chem. Soc., 123, 11708, 10.1021/ja0164529 Martinez de la Hoz, 2013, Reduction Mechanisms of Ethylene Carbonate on Si Anodes: Effects of Degree of Lithiation and Nature of Exposed Surface, ACS Applied Materials & Interfaces, 5, 13457, 10.1021/am404365r Nie, 2013, Silicon Solid Electrolyte Interphase (SEI) of Lithium Ion Battery Characterized by Microscopy and Spectroscopy, Journal of Physical Chemistry C, 117, 13403, 10.1021/jp404155y Philippe, 2012, Nanosilicon Electrodes for Lithium-Ion Batteries: Interfacial Mechanisms Studied by Hard and Soft X-ray Photoelectron Spectroscopy, Chemistry of Materials, 24, 1107, 10.1021/cm2034195 Nie, 2013, Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy, Journal of Physical Chemistry C, 117, 1257, 10.1021/jp3118055 Elazari, 2012, 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, A1440, 10.1149/2.029209jes Pereira-Nabais, 2013, Interphase chemistry of Si electrodes used as anodes in Li-ion batteries, Applied Surface Science, 266, 5, 10.1016/j.apsusc.2012.10.165 Philippe, 2013, 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, 394, 10.1021/cm303399v Chan, 2009, Surface chemistry and morphology of the solid electrolyte interphase on silicon nanowire lithium-ion battery anodes, Journal of Power Sources, 189, 1132, 10.1016/j.jpowsour.2009.01.007 Arreaga-Salas, 2012, Progression of Solid Electrolyte Interphase Formation on Hydrogenated Amorphous Silicon Anodes for Lithium-Ion Batteries, Journal of Physical Chemistry C, 116, 9072, 10.1021/jp300787p Wang, 2002, 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, 4408, 10.1021/ja017073i Leung, 2013, Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms, Chemical Physics Letters, 568, 1, 10.1016/j.cplett.2012.08.022 Yu, 2011, Hybrid DFT Functional-Based Static and Molecular Dynamics Studies of Excess Electron in Liquid Ethylene Carbonate, Journal of the Electrochemical Society, 158, A400, 10.1149/1.3545977 Leung, 2010, 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, 6583, 10.1039/b925853a Leung, 2014, Modeling Electrochemical Decomposition of Fluoroethylene Carbonate on Silicon Anode Surfaces in Lithium Ion Batteries, J. Electrochem. Soc., 161, A213, 10.1149/2.092401jes Chen, 2011, Electrical and Lithium Ion Dynamics in Three Main Components of Solid Electrolyte Interphase from Density Functional Theory Study, Journal of Physical Chemistry C, 115, 7044, 10.1021/jp112202s Tran, 2009, Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential, Physical Review Letters, 102, 226401, 10.1103/PhysRevLett.102.226401 Ishii, 1999, Optical spectra of excitons in lithium oxide, Journal of the Physical Society of Japan, 68, 696, 10.1143/JPSJ.68.696 Lee, 2008, First-principles calculation of capacitance including interfacial effects, J. Appl. Phys., 103, 024106, 10.1063/1.2832413 Kresse, 1996, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Physical Review B, 54, 11169, 10.1103/PhysRevB.54.11169 Kresse, 1996, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science, 6, 15, 10.1016/0927-0256(96)00008-0 Kresse, 1993, Ab initio molecular dynamics for open-shell transition metals, Physical Review B, 48, 13115, 10.1103/PhysRevB.48.13115 Kresse, 1993, Ab initio molecular dynamics for liquid metals, Physical Review B, 47, 558, 10.1103/PhysRevB.47.558 Kresse, 1994, Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium, Physical Review B, 49, 14251, 10.1103/PhysRevB.49.14251 Perdew, 1996, Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865 Blöchl, 1994, Projector augmented-wave method, Physical Review B, 50, 17953, 10.1103/PhysRevB.50.17953 Kresse, 1999, From ultrasoft pseudopotentials to the projector augmented-wave method, Physical Review B, 59, 1758, 10.1103/PhysRevB.59.1758 Monkhorst, 1976, Special points for Brillouin-zone integrations, Physical Review B, 13, 5188, 10.1103/PhysRevB.13.5188 Materials Studio v5 5.0.0, Accelrys Software Inc, 2010. Song, 2008, 1012 Henkelman, 2006, A fast and robust algorithm for Bader decomposition of charge density, Computational Materials Science, 36, 354, 10.1016/j.commatsci.2005.04.010 Sanville, 2007, Improved grid-based algorithm for Bader charge allocation, Journal of Computational Chemistry, 28, 899, 10.1002/jcc.20575 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. 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. Seminario, 2005, Ab initio analysis of electron currents in thioalkanes, International Journal of Quantum Chemistry, 102, 711, 10.1002/qua.20384 Cristancho, 2010, Polypeptides in alpha-helix conformation perform as diodes, Journal of Chemical Physics, 132, 065102, 10.1063/1.3310387 Kumar, 2013, Design of Nanosensors for Fissile Materials in Nuclear Waste Water, Journal of Physical Chemistry C, 117, 24033, 10.1021/jp408247n Cardenas-Jiron, 2011, Electrical Characteristics of Cobalt Phthalocyanine Complexes Adsorbed on Graphene, Journal of Physical Chemistry C, 115, 16052, 10.1021/jp2041026 Dovesi, 1990, Abinitio Approach to Molecular-Crystals - a Periodic Hartree-Fock Study of Crystalline Urea, J Chem Phys, 92, 7402, 10.1063/1.458592 Dovesi, 2006 Roetti, 1996, 125 Buttiker, 1985, Generalized many-channel conductance formula with application to small rings, Physical Review B, 31, 6207, 10.1103/PhysRevB.31.6207 Landauer, 1957, Spatial Variation of Currents and Fields Due to Localized Scatterers in Metallic conduction, IBM J. Res. Dev., 1, 223, 10.1147/rd.13.0223 Landauer, 1970, Electrical resistance of disordered one-dimensional lattices, Philos. Mag., 21, 863, 10.1080/14786437008238472 Landauer, 1989, Comment on Lodder exact electromigration theory, Solid State Commun, 72, 867, 10.1016/0038-1098(89)90416-X Landauer, 1961, Irreversibility and Heat Generation in the Computing Process, IBM J. Res. Dev., 5, 183, 10.1147/rd.53.0183 Datta, 1995 Xu, 2004, Nonaqueous liquid electrolytes for lithium-based rechargeable batteries, Chemical Reviews, 104, 4303, 10.1021/cr030203g Ma, 2003, Small-diameter silicon nanowire surfaces, Science, 299, 1874, 10.1126/science.1080313 Christensen, 2004, A mathematical model for the lithium-ion negative electrode solid electrolyte interphase, Journal of the Electrochemical Society, 151, A1977, 10.1149/1.1804812