Abstract
In recent years, first-principles modeling techniques have made tremendous advances. This allows researchers to estimate the various properties of materials and provide invaluable insights into the physical processes from a microscopic perspective, which cannot directly be assessable by experiments. With the continuing increasing computation powers, first-principles methods are expected to play a more important role in materials design. This chapter aims to serve as a battery-related computation handbook for general readers who may be new to first-principles calculations. Specifically, this chapter will introduce the well-established ab initio modeling methods widely used in battery-related studies from both the thermodynamic and kinetics aspects. The thermodynamic approaches that will be discussed include the computations of equilibrium voltage and voltage profiles, electronic structure, and stability analyses. The kinetics approaches will cover common methods for ionic diffusion studies: transition state theory and nudged elastic band method and ab initio molecular dynamics. This is followed by the conclusion and outlook.
This is a preview of subscription content, log in via an institution to check access.
References
Anisimov VI, Zaanen J, Andersen OK (1991) Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys Rev B 44:943–954. https://doi.org/10.1103/PhysRevB.44.943
Anisimov VI, Solovyev IV, Korotin MA et al (1993) Density-functional theory and NiO photoemission spectra. Phys Rev B 48:16929–16934. https://doi.org/10.1103/PhysRevB.48.16929
Aydinol MK, Kohan AF, Ceder G et al (1997) Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides. Phys Rev B 56:1354–1365
Bron P, Johansson S, Zick K et al (2013) Li10SnP2S12 – an affordable lithium superionic conductor. J Am Chem Soc 135:15694–15697. https://doi.org/10.1021/ja407393y
Bruno M (2013) The reconstruction of dipolar surfaces: a preliminary step for adsorption modeling. Cryst Res Technol 48:811–818. https://doi.org/10.1002/crat.201200707
Car R, Parrinello M (1985) Unified approach for molecular dynamics and density-functional theory. Phys Rev Lett 55:2471–2474. https://doi.org/10.1103/PhysRevLett.55.2471
Chevrier VL, Ong SP, Armiento R et al (2010) Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds. Phys Rev B 82:75122. https://doi.org/10.1103/PhysRevB.82.075122
Cococcioni M, de Gironcoli S (2005) Linear response approach to the calculation of the effective interaction parameters in the LDA + U method. Phys Rev B 71:35105. https://doi.org/10.1103/PhysRevB.71.035105
Deng Z, Mo Y, Ong SP (2016) Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries. NPG Asia Mater 8:e254. https://doi.org/10.1038/am.2016.7
Grimaud A, Hong W, Grimaud A, Hong WT, Shao-Horn Y, Tarascon J-M (2016) Anionic redox processes for electrochemical devices. Nat Mater 15:121–126. https://doi.org/10.1038/nmat4551
Haruyama J, Sodeyama K, Han L et al (2014) Space-charge layer effect at interface between oxide cathode and sulfide electrolyte in all-solid-state lithium-ion battery. Chem Mater 26:4248–4255. https://doi.org/10.1021/cm5016959
Heyd J, Scuseria GE (2004) Efficient hybrid density functional calculations in solids: assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional. J Chem Phys 121:1187. https://doi.org/10.1063/1.1760074
Heyd J, Scuseria GE, Ernzerhof M (2003) Hybrid functionals based on a screened Coulomb potential. J Chem Phys 118:8207. https://doi.org/10.1063/1.1564060
Heyd J, Scuseria GE, Ernzerhof M (2006) Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]. J Chem Phys 124:219906. https://doi.org/10.1063/1.2204597
Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864. https://doi.org/10.1103/PhysRevB.7.1912
Hutter J (2012) Car-Parrinello molecular dynamics. Wiley Interdiscip Rev Comput Mol Sci 2:604–612. https://doi.org/10.1002/wcms.90
Jain A, Ong SP, Hautier G et al (2013) Commentary: the materials project: a materials genome approach to accelerating materials innovation. APL Mater 1:11002. https://doi.org/10.1063/1.4812323
Jonsson H, Mills G, Jacobsen KW (1998) Nudged elastic band method for finding minimum energy paths of transitions. In: Classical and quantum dynamics in condensed phase simulations. World Scientific, Singapore, pp 385–404
Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140:A1133–A1138. https://doi.org/10.1103/PhysRev.140.A1133
Langreth DC, Mehl MJ (1983) Beyond the local-density approximation in calculations of ground-state electronic properties. Phys Rev B 28:1809–1834. https://doi.org/10.1103/PhysRevB.28.1809
Leung K, Budzien J (2010) Ab initio molecular dynamics simulations of the initial stages of solid-electrolyte interphase formation on lithium ion battery graphitic anodes. Phys Chem Chem Phys 12:6583–6586. https://doi.org/10.1039/b925853a
Lewis NS (2007) Powering the Planet. MRS Bull 32:808–820. https://doi.org/10.1557/mrs2007.168
Marx D, Parrinello M (1996) Ab initio path integral molecular dynamics: basic ideas. J Chem Phys 104:4077. https://doi.org/10.1063/1.471221
Meng YS, Arroyo-de Dompablo ME (2009) First principles computational materials design for energy storage materials in lithium ion batteries. Energy Environ Sci 2:589. https://doi.org/10.1039/b901825e
Morgan BJ, Madden PA (2014) Relationships between atomic diffusion mechanisms and ensemble transport coefficients in crystalline polymorphs. Phys Rev Lett 112:145901. https://doi.org/10.1103/PhysRevLett.112.145901
Murch G (1982) The haven ratio in fast ionic conductors. Solid State Ionics 7:177–198. https://doi.org/10.1016/0167-2738(82)90050-9
Okubo M, Yamada A (2017) Molecular orbital principles of oxygen-redox battery electrodes. ACS Appl Mater Interfaces 9:36463–36472. https://doi.org/10.1021/acsami.7b09835
Ong SP, Wang L, Kang B, Ceder G (2008) Li-Fe-P-O2 phase diagram from first principles calculations. Chem Mater 20:1798–1807. https://doi.org/10.1021/cm702327g
Ong SP, Chevrier VL, Hautier G et al (2011) Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials. Energy Environ Sci 4:3680. https://doi.org/10.1039/c1ee01782a
Richards WD, Miara LJ, Wang Y et al (2016) Interface stability in solid-state batteries. Chem Mater 28:266–273. https://doi.org/10.1021/acs.chemmater.5b04082
Roy P, Srivastava SK (2015) Nanostructured anode materials for lithium ion batteries. J Mater Chem A 3:2454–2484. https://doi.org/10.1039/C4TA04980B
Shin D, Saal J (2018) Computational materials system design. Springer, Cham
Sun W, Dacek ST, Ong SP et al (2016) The thermodynamic scale of inorganic crystalline metastability. Sci Adv 2:e1600225–e1600225. https://doi.org/10.1126/sciadv.1600225
Tang H, Deng Z, Lin Z et al (2018) Probing solid–solid interfacial reactions in all-solid-state sodium-ion batteries with first-principles calculations. Chem Mater 30:163–173. https://doi.org/10.1021/acs.chemmater.7b04096
Tarascon J-M, Armand M (2001) Issues and challenges facing rechargeable lithium batteries. Nature 414:359–367. https://doi.org/10.1038/35104644
Tasker PW (1979) The stability of ionic crystal surfaces. J Phys C Solid State Phys 12:4977–4984. https://doi.org/10.1088/0022-3719/12/22/036
Urban A, Seo D-H, Ceder G (2016) Computational understanding of Li-ion batteries. npj Comput Mater 2:16002. https://doi.org/10.1038/npjcompumats.2016.2
Wang L, Zhou F, Meng YS, Ceder G (2007) First-principles study of surface properties of Li Fe P O4: surface energy, structure, Wulff shape, and surface redox potential. Phys Rev B 76:165435. https://doi.org/10.1103/PhysRevB.76.165435
Wolverton C, Zunger A (1998) First-principles prediction of vacancy order-disorder and intercalation battery voltages in LixCoO2. Phys Rev Lett 81:606–609. https://doi.org/10.1103/PhysRevLett.81.606
Zhou F, Cococcioni M, Marianetti CA et al (2004) First-principles prediction of redox potentials in transition-metal compounds with LDA + U. Phys Rev B 70:235121. https://doi.org/10.1103/PhysRevB.70.235121
Zhu Y, He X, Mo Y (2015a) Origin of outstanding stability in the lithium solid electrolyte materials: insights from thermodynamic analyses based on first-principles calculations. ACS Appl Mater Interfaces 7:23685–23693. https://doi.org/10.1021/acsami.5b07517
Zhu Z, Chu I-H, Deng Z, Ong SP (2015b) Role of Na + interstitials and dopants in enhancing the Na + conductivity of the cubic Na 3 PS 4 superionic conductor. Chem Mater 27:8318–8325. https://doi.org/10.1021/acs.chemmater.5b03656
Author information
Authors and Affiliations
Corresponding authors
Editor information
Editors and Affiliations
Section Editor information
Rights and permissions
Copyright information
© 2019 Springer Nature Switzerland AG
About this entry
Cite this entry
Chu, IH., Zhang, M., Ong, S.P., Meng, Y.S. (2019). Battery Electrodes, Electrolytes, and Their Interfaces. In: Andreoni, W., Yip, S. (eds) Handbook of Materials Modeling. Springer, Cham. https://doi.org/10.1007/978-3-319-50257-1_96-2
Download citation
DOI: https://doi.org/10.1007/978-3-319-50257-1_96-2
Received:
Accepted:
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-319-50257-1
Online ISBN: 978-3-319-50257-1
eBook Packages: Springer Reference Physics and AstronomyReference Module Physical and Materials ScienceReference Module Chemistry, Materials and Physics
Publish with us
Chapter history
-
Latest
Battery Electrodes, Electrolytes, and Their Interfaces- Published:
- 27 October 2018
DOI: https://doi.org/10.1007/978-3-319-50257-1_96-2
-
Original
Battery Electrodes, Electrolytes, and Their Interfaces- Published:
- 12 September 2018
DOI: https://doi.org/10.1007/978-3-319-50257-1_96-1