First-Principles Calculations of Lithiation of a Hydroxylated Surface of Amorphous Silicon Dioxide

Journal of Physical Chemistry C

Volumn 119, Issue 29, 2015, Pages 16424-16431

  Perez Beltran, Saul ^a,b   Ramírez Caballero, Gustavo E ^b   Balbuena, Perla B ^a  

^a Texas AandM University   (United States)

^b UNIVERSIDAD INDUSTRIAL DE SANTANDER   (Colombia)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS FILMS; CALCULATIONS; COORDINATION REACTIONS; CRYSTAL ATOMIC STRUCTURE; DENSITY FUNCTIONAL THEORY; DISTRIBUTION FUNCTIONS; ELECTRODES; HYDROXYLATION; LITHIUM; LITHIUM-ION BATTERIES; SILICA; SILICON;

ATMOSPHERIC ENVIRONMENT; COORDINATION NUMBER; FIRST-PRINCIPLES CALCULATION; HYDROXYLATED SURFACES; RADIAL DISTRIBUTION FUNCTIONS; SILICON DIOXIDE FILM; SURFACE CONCENTRATION; SURFACE FUNCTIONAL GROUPS;

AMORPHOUS SILICON;

EID: 84937930199     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b02992     Document Type: Article

References (46)

1. Goriparti, S.; Miele, E.; De Angelis, F.; Di Fabrizio, E.; Proietti Zaccaria, R.; Capiglia, C. Review on Recent Progress of Nanostructured Anode Materials for Li-Ion Batteries J. Power Sources 2014, 257, 421-443 10.1016/j.jpowsour.2013.11.103
2. Popov, Z. I.; Fedorov, A. S.; Kuzubov, A. A.; Kozhevnikova, T. A.; Theoretical, A. Study of Lithium Absorption in Amorphous and Crystalline Silicon J. Struct. Chem. 2011, 52, 861-869 10.1134/S0022476611050039
3. Delpuech, N.; Mazouzi, D.; Dupré, N.; Moreau, P.; Cerbelaud, M.; Bridel, J. S.; Badot, J. C.; De Vito, E.; Guyomard, D.; Lestriez, B. Critical Role of Silicon Nanoparticles Surface on Lithium Cell Electrochemical Performance Analyzed by FTIR, Raman, EELS, XPS, NMR, and BDS Spectroscopies J. Phys. Chem. C 2014, 118, 17318-17331 10.1021/jp503949y
4. Chan, M. K. Y.; Wolverton, C.; Greeley, J. P. First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon J. Am. Chem. Soc. 2012, 134, 14362-14374 10.1021/ja301766z
5. Nie, M.; Chalasani, D.; Abraham, D. P.; Chen, Y.; Bose, A.; Lucht, B. L. Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy J. Phys. Chem. C 2013, 117, 1257-1267 10.1021/jp3118055
6. Balbuena, P. B.; Wang, Y. Lithium-Ion Batteries: Solid-Electrolyte Interphase; Imperial College Press: London, 2004.
7. Liang, B.; Liu, Y.; Xu, Y. Silicon-Based Materials as High Capacity Anodes for Next Generation Lithium Ion Batteries J. Power Sources 2014, 267, 469-490 10.1016/j.jpowsour.2014.05.096
8. He, Y.; Piper, D. M.; Gu, M.; Travis, J. J.; George, S. M.; Lee, S.-H.; Genc, A.; Pullan, L.; Liu, J.; Mao, S. X. In Situ Transmission Electron Microscopy Probing of Native Oxide and Artificial Layers on Silicon Nanoparticles for Lithium Ion Batteries ACS Nano 2014, 8, 11816-11823 10.1021/nn505523c
9. Philippe, B.; Dedryvère, R.; Allouche, J.; Lindgren, F.; Gorgoi, M.; Rensmo, H.; Gonbeau, D.; Edström, K. Nanosilicon Electrodes for Lithium-Ion Batteries: Interfacial Mechanisms Studied by Hard and Soft X-ray Photoelectron Spectroscopy Chem. Mater. 2012, 24, 1107-1115 10.1021/cm2034195
10. Martinez de la Hoz, J. M.; Leung, K.; Balbuena, P. B. Reduction Mechanisms of Ethylene Carbonate on Si Anodes of Lithium-Ion Batteries: Effects of Degree of Lithiation and Nature of Exposed Surface ACS Appl. Mater. Interfaces 2013, 5, 13457-13465 10.1021/am404365r
11. Xu, K.; von Cresce, A. Interfacing Electrolytes with Electrodes in Li Ion Batteries J. Mater. Chem. 2011, 21 (27) 9849-9864 10.1039/c0jm04309e
12. Chevrier, V. L.; Dahn, J. R. First Principles Model of Amorphous Silicon Lithiation J. Electrochem. Soc. 2009, 156, A454-A458 10.1149/1.3111037
13. Wan, W.; Zhang, Q.; Cui, Y.; Wang, E. First Principles Study of Lithium Insertion in Bulk Silicon J. Phys.: Condens. Matter 2010, 22, 415501 10.1088/0953-8984/22/41/415501
14. Zhang, Y.; Li, Y.; Wang, Z.; Zhao, K. Lithiation of SiO2 in Li-Ion Batteries: In Situ Transmission Electron Microscopy Experiments and Theoretical Studies Nano Lett. 2014, 14, 7161-7170 10.1021/nl503776u
15. Yu, B.-C.; Hwa, Y.; Park, C.-M.; Kim, J.-H.; Sohn, H.-J. Effect of Oxide Layer Thickness to Nano-Si Anode for Li-Ion Batteries RSC Adv. 2013, 3, 9408-9413 10.1039/c3ra41006d
16. Xun, S.; Song, X.; Grass, M. E.; Roseguo, D. K.; Liu, Z.; Battaglia, V. S.; Liu, G. Improved Initial Performance of Si Nanoparticles by Surface Oxide Reduction for Lithium-Ion Battery Application Electrochem. Solid-State Lett. 2011, 14, A61-A63 10.1149/1.3559765
17. Tielens, F.; Gervais, C.; Lambert, J. F.; Mauri, F.; Costa, D. Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model Chem. Mater. 2008, 20, 3336-3344 10.1021/cm8001173
18. Ewing, C. S.; Bhavsar, S.; Veser, G.; McCarthy, J. J.; Johnson, J. K. Accurate Amorphous Silica Surface Models from First-Principles Thermodynamics of Surface Dehydroxylation Langmuir 2014, 30, 5133-5141 10.1021/la500422p
19. Hafner, J. Materials Simulations using VASP-A Quantum Perspective to Materials Science Comput. Phys. Commun. 2007, 177, 6-13 10.1016/j.cpc.2007.02.045
20. Wang, Z.; Wang, D.; Zhao, Z.; Chen, Y.; Lan, J. A DFT Study of the Structural Units in SBA-15 Mesoporous Molecular Sieve Comput. Theor. Chem. 2011, 963, 403-411 10.1016/j.comptc.2010.11.004
21. Islam, M. M.; Costa, D.; Calatayud, M.; Tielens, F. Characterization of Supported Vanadium Oxide Species on Silica: A Periodic DFT Investigation J. Phys. Chem. C 2009, 113, 10740-10746 10.1021/jp902818m
22. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
23. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
24. Zhuravlev, L. T. Concentration of Hydroxyl Groups on the Surface of Amorphous Silicas Langmuir 1987, 3, 316-318 10.1021/la00075a004
25. Zhuravlev, L. T. The Surface Chemistry of Amorphous Silica. Zhuravlev Model Colloids Surf., A 2000, 173, 1-38 10.1016/S0927-7757(00)00556-2
26. Rozanska, X.; Delbecq, F.; Sautet, P. Reconstruction and Stability of [Small Beta]-Cristobalite 001, 101, and 111 Surfaces during Dehydroxylation Phys. Chem. Chem. Phys. 2010, 12, 14930-14940 10.1039/c0cp00287a
27. Hanwell, M.; Curtis, D.; Lonie, D.; Vandermeersch, T.; Zurek, E.; Hutchison, G. Avogadro: An Advanced Semantic Chemical Editor, Visualization, and Analysis Platform J. Cheminf. 2012, 4, 1-17 10.1186/1758-2946-4-17
28. Sholl, D.; Steckel, J. A. Density Functional Theory: A Practical Introduction; Wiley: Hoboken, NJ, 2009.
29. Konnert, J. H.; D'Antonio, P.; Karle, J. Comparison of Radial Distribution Function for Silica Glass with Those for Various Bonding Topologies: Use of Correlation Function J. Non-Cryst. Solids 1982, 53, 135-141 10.1016/0022-3093(82)90023-0
30. Ban, C.; Kappes, B. B.; Xu, Q.; Engtrakul, C.; Ciobanu, C. V.; Dillon, A. C.; Zhao, Y. Lithiation of Silica through Partial Reduction Appl. Phys. Lett. 2012, 100, 243905 10.1063/1.4729743
31. Tang, W.; Sanville, E.; Henkelman, G. A Grid-Based Bader Analysis Algorithm without Lattice Bias J. Phys.: Condens. Matter 2009, 21, 084204 10.1088/0953-8984/21/8/084204
32. Simón, L.; Paton, R. S. Origins of Asymmetric Phosphazene Organocatalysis: Computations Reveal a Common Mechanism for Nitro- and Phospho-Aldol Additions J. Org. Chem. 2015, 80, 2756-2766 10.1021/acs.joc.5b00063
33. Howe, G. W.; Kluger, R. Decarboxylation without CO2: Why Bicarbonate Forms Directly as Trichloroacetate Is Converted to Chloroform J. Org. Chem. 2014, 79, 10972-10980 10.1021/jo501990u
34. Lee, M. W.; Meuwly, M. On the Role of Nonbonded Interactions in Vibrational Energy Relaxation of Cyanide in Water J. Phys. Chem. A 2011, 115, 5053-5061 10.1021/jp202503m
35. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. UFF, a Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations J. Am. Chem. Soc. 1992, 114, 10024-10035 10.1021/ja00051a040
36. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
37. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
38. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
39. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B: Condens. Matter Mater. Phys. 1976, 13, 5188-5192 10.1103/PhysRevB.13.5188
40. Zhang, Q.; Cui, Y.; Wang, E. First-Principles Approaches to Simulate Lithiation in Silicon Electrodes Modell. Simul. Mater. Sci. Eng. 2013, 21, 074001 10.1088/0965-0393/21/7/074001
41. Grimley, D. I.; Wright, A. C.; Sinclair, R. N. Neutron Scattering from Vitreous Silica IV. Time-of-Flight Diffraction J. Non-Cryst. Solids 1990, 119, 49-64 10.1016/0022-3093(90)90240-M
42. Mozzi, R. L.; Warren, B. E. The Structure of Vitreous Silica J. Appl. Crystallogr. 1969, 2, 164-172 10.1107/S0021889869006868
43. Da Silva, J. R. G.; Pinatti, D. G.; Anderson, C. E.; Rudee, M. L. A Refinement of the Structure of Vitreous Silica Philos. Mag. 1975, 31, 713-717 10.1080/14786437508226549
44. Tielens, F.; De Proft, F.; Geerlings, P. Density Functional Theory Study of the Conformation and Energetics of Silanol and Disiloxane J. Mol. Struct.: THEOCHEM 2001, 542, 227-237 10.1016/S0166-1280(00)00840-X
45. Durig, J. R.; Flanagan, M. J.; Kalasinsky, V. F. The Determination of the Potential Function governing the Low Frequency Bending Mode of Disiloxane J. Chem. Phys. 1977, 66, 2775-2785 10.1063/1.434348
46. Chou, C.-Y.; Hwang, G. S. Lithiation Behavior of Silicon-Rich Oxide (SiO1/3): A First-Principles Study Chem. Mater. 2013, 25, 3435-3440 10.1021/cm401303n