Rechargeable Alkali-Ion Battery Materials: Theory and Computation

Ven, Anton Van der; Deng, Zhi; Banerjee, Somesh; Ong, Shyue Ping

doi:10.1021/acs.chemrev.9b00601

Cited by 194 publications

(230 citation statements)

References 372 publications

(720 reference statements)

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“…It is usually assumed that given sufficient time, the OCV will relax to the equilibrium potential, but meta-stable states can occur that show no variation over experimental time scales of hours or even days. 19,20 The true equilibrium potential is a thermodynamic quantity and is not history dependent 21 . A hysteresis between lithiation and delithiation of the measureable OCV is observed even for Li/graphite half cells 1,2,7,12,[22][23][24][25] , suggesting that the measured full cell OCV is not a simple function of the thermodynamic ground state.…”

Section: Stagementioning

confidence: 99%

Voltage hysteresis during lithiation/delithiation of graphite associated with meta-stable carbon stackings

et al. 2021

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Section: Stagementioning

confidence: 99%

Voltage hysteresis during lithiation/delithiation of graphite associated with meta-stable carbon stackings

et al. 2021

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“…This analysis does not consider the many possible orderings of Li within Li x Si 136 , which would require a cluster expansion analysis to simulate the 0 K voltage profile. [37,38] Rather, we seek to understand the energetic differences between Li occupation of the Si 20 and Si 28 cages. In Figure 5d,e, the indices next to each point identify the number of Li in the Si 20 cage center or in the "Off Hex" position within the Si 28 cages (corresponding to the first and second numbers, respectively, in the indices).…”

Section: Dft Calculations To Determine LI Positions In Si 136mentioning

confidence: 99%

Structural Origin of Reversible Li Insertion in Guest‐Free, Type‐II Silicon Clathrates

Dopilka

Weller

Ovchinnikov

et al. 2021

Adv Energy and Sustain Res

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Tetrel (Tt ¼ Si, Ge, Sn) clathrates are host-guest materials comprising cage frameworks of Tt elements that encapsulate alkali metal and alkaline earth metal guest atoms. Well known as promising candidates for thermoelectric materials, [1] clathrates also have interesting properties for optoelectronics [2][3][4] and superconducting [5][6][7] applications. Due to the large interest in Tt elements as high-capacity Li-ion battery anodes, the electrochemical properties of Tt clathrates have also been investigated in recent years, revealing properties distinct from those of diamond cubic structured analogues. [8][9][10][11][12][13][14][15][16][17][18] For instance, the reaction of Li with the type-I clathrate Ba 8 Al 16 Si 30 is dominated by surface rather than bulk reactions, [15] whereas the Ba 8 Al y Ge 46-y (0 < y < 16) clathrate undergoes bulk phase transitions to form amorphous Li-Ba-Ge phases with local structures similar to those in Li-Ge crystalline phases. [10,16] For the type-II clathrate Na 24 Si 136 , the lithiation profile is similar to that for diamond cubic Si, [12] whereas Na 1.6 Si 136 displays one more similar to that of amorphous Si. [8] Due to the wide range of possible clathrate structures and compositions, [1] we are interested in establishing a better understanding of the structure-property relationships of clathrates within the context of Li-ion battery applications.Clathrates crystallize in a variety of structural types where different face-sharing polyhedra are built from tetrahedral bonding

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“…where E ζ, φ is the formation energy of a Na/Va and Si/P configuration (i.e., a given structure). The ECI V , and a polynomial function mapping the occupation of the lattice site, with ζ i = 0 or 1 representing the occupation of Na or Va and φ a = 0 or 1 that of Si or P. 56 Each ECI in the sum includes the multiplicity (the cluster symmetry). All symmetrically distinct pairs, triplets, and quadruplets in the rhombohedral cell within a radius of 10 Å, 6 Å and 5 Å, respectively, are used for constructing the CE model.…”

Section: Details Of Monte Carlo Cluster Expansion and Dft Calculationsmentioning

confidence: 99%

Phase Behavior in Nasicon Electrolytes and Electrodes

et al. 2020

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An avenue to create safer batteries is to replace the liquid electrolyte with a non-flammable solid electrolyte.1–3 A good candidate is the Natrium superionic conductor (NaSiCON) Na1+xZr2SixP3-xO12 (0 x 3) which displays high bulk ionic conductivity and good relative stability towards other NaSiCON-based electrodes.2 Despite the sizeable share of research on the Na1+xZr2SixP3-xO12 material, the structural properties of NaSiCON are still poorly understood and as a result the optimisation of this class of materials often follows chemical intuition.4–9 Here, we analyse the phase behaviour of the NaSiCON electrolyte by constructing the Na1+xZr2SixP3-xO12 phase diagram as a function of temperature and composition (0 x 3) for the high-temperature rhombohedral phase. This phase is also common in several Na-based positive electrodes, such as Na3Ti2(PO4)3, Na3V2(PO4)3 and Na3Cr2(PO4)3. Using a multi-scale approach, based on density functional theory, the cluster expansion formalism and Monte Carlo simulations, we elucidate: i) the entire phase-diagram of NaSiCON as a function of temperature and Na content, identifying the regions providing the highest Na+-ion conductivity; ii) previously, unreported phase-separation behaviour in a specific region of the phase diagram, iii) the relationship between the population of Na-sites and the relative ratio of Si:P in the structure. We reveal that kinetic effects hinder the expected mechanism of phase separation in Na1+xZr2SixP3-xO12. We then extended these principles between the competition of thermodynamic and kinetic driving forces derived on Na1+xZr2SixP3-xO12 to popular mono-transition metal NaSiCON electrodes, which all tend to phase separate upon Na extraction/insertion. These results are important for the development of inexpensive Na-ion batteries. (1) Janek, J.; Zeier, W. G. A Solid Future for Battery Development. Nature Energy 2016, 1 (9), 16141. https://doi.org/10.1038/nenergy.2016.141. (2) Famprikis, T.; Canepa, P.; Dawson, J. A.; Islam, M. S.; Masquelier, C. Fundamentals of Inorganic Solid-State Electrolytes for Batteries. Nat. Mater. 2019, 18, 1278–1291. https://doi.org/10.1038/s41563-019-0431-3. (3) Canepa, P.; Dawson, J. A.; Sai Gautam, G.; Statham, J. M.; Parker, S. C.; Islam, M. S. Particle Morphology and Lithium Segregation to Surfaces of the Li7La3Zr2O12 Solid Electrolyte. Chemistry of Materials 2018, 30 (9), 3019–3027. https://doi.org/10.1021/acs.chemmater.8b00649. (4) Hong, H. Y.-P. Crystal Structures and Crystal Chemistry in the System Na1+xZr2SixP3−xO12. Materials Research Bulletin 1976, 11 (2), 173–182. https://doi.org/10.1016/0025-5408(76)90073-8. (5) Boilot, J. P.; Collin, G. Relation Structure-Fast Ion Conduction in the NASICON Solid Solution. J. Solid State Chem. 1988, 73, 160–171. (6) Masquelier, C.; Croguennec, L. Polyanionic (Phosphates, Silicates, Sulfates) Frameworks as Electrode Materials for Rechargeable Li (or Na) Batteries. Chem. Rev. 2013, 113 (8), 6552–6591. https://doi.org/10.1021/cr3001862. (7) Ma, Q.; Guin, M.; Naqash, S.; Tsai, C.-L.; Tietz, F.; Guillon, O. Scandium-Substituted Na3Zr2(SiO4)2(PO4) Prepared by a Solution-Assisted Solid-State Reaction Method as Sodium-Ion Conductors. Chemistry of Materials 2016, 28 (13), 4821–4828. https://doi.org/10.1021/acs.chemmater.6b02059. (8) Deng, Y.; Eames, C.; Nguyen, L. H. B.; Pecher, O.; Griffith, K. J.; Courty, M.; Fleutot, B.; Chotard, J.-N.; Grey, C. P.; Islam, M. S.; Masquelier, C. Crystal Structures, Local Atomic Environments, and Ion Diffusion Mechanisms of Scandium-Substituted Sodium Superionic Conductor (NASICON) Solid Electrolytes. Chem. Mater. 2018, 30 (8), 2618–2630. https://doi.org/10.1021/acs.chemmater.7b05237. (9) Zhang, Z.; Zou, Z.; Kaup, K.; Xiao, R.; Shi, S.; Avdeev, M.; Hu, Y.-S.; Wang, D.; He, B.; Li, H.; Huang, X.; Nazar, L. F.; Chen, L. Correlated Migration Invokes Higher Na+-Ion Conductivity in NaSICON-Type Solid Electrolytes. Advanced Energy Materials 2019, 9 (42), 1902373. https://doi.org/10.1002/aenm.201902373.

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Rechargeable Alkali-Ion Battery Materials: Theory and Computation

Cited by 194 publications

References 372 publications

Voltage hysteresis during lithiation/delithiation of graphite associated with meta-stable carbon stackings

Voltage hysteresis during lithiation/delithiation of graphite associated with meta-stable carbon stackings

Structural Origin of Reversible Li Insertion in Guest‐Free, Type‐II Silicon Clathrates

Phase Behavior in Nasicon Electrolytes and Electrodes

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