Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing

Mueller, Timothy K.; Hautier, Geoffroy; Jain, Anubhav; Ceder, Gerbrand

doi:10.1021/cm200753g

Cited by 259 publications

(263 citation statements)

References 62 publications

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“…The theoretically predicted Li ion intercalation potentials have been found to be in excellent agreement with the experiments, which shows that the material design using prior ab initio methods is a powerful tool [151]. In recent years, high-throughput computing approaches for materials design are gaining rapid attention, in particular the Li ion battery materials, and this method has been applied to screen a large number of battery materials by applying DFT+U ab initio methods [155,156].…”

Section: Redox Potentials Of LI Ion Battery Materials Semiconductorsmentioning

confidence: 61%

Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces

Arumugam

Becker

2014

Minerals

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Abstract:Applications of redox processes range over a number of scientific fields. This review article summarizes the theory behind the calculation of redox potentials in solution for species such as organic compounds, inorganic complexes, actinides, battery materials, and mineral surface-bound-species. Different computational approaches to predict and determine redox potentials of electron transitions are discussed along with their respective pros and cons for the prediction of redox potentials. Subsequently, recommendations are made for certain necessary computational settings required for accurate calculation of redox potentials. This article reviews the importance of computational parameters, such as basis sets, density functional theory (DFT) functionals, and relativistic approaches and the role that physicochemical processes play on the shift of redox potentials, such as hydration or spin orbit coupling, and will aid in finding suitable combinations of approaches for different chemical and geochemical applications. Identifying cost-effective and credible computational approaches is essential to benchmark redox potential calculations against experiments. Once a good theoretical approach is found to model the chemistry and thermodynamics of the redox and electron transfer process, this knowledge can be incorporated into models of more complex reaction mechanisms that include diffusion in the solute, surface diffusion, and dehydration, to name a few. This knowledge is important to fully understand the nature of redox processes be it a geochemical process that dictates natural redox reactions or one that is being used for the optimization of a chemical process in industry. In addition, it will help identify materials that will be useful to design catalytic OPEN ACCESSMinerals 2014, 4 346 redox agents, to come up with materials to be used for batteries and photovoltaic processes, and to identify new and improved remediation strategies in environmental engineering, for example the reduction of actinides and their subsequent immobilization. Highly under-investigated is the role of redox-active semiconducting mineral surfaces as catalysts for promoting natural redox processes. Such knowledge is crucial to derive process-oriented mechanisms, kinetics, and rate laws for inorganic and organic redox processes in nature. In addition, molecular-level details still need to be explored and understood to plan for safer disposal of hazardous materials. In light of this, we include new research on the effect of iron-sulfide mineral surfaces, such as pyrite and mackinawite, on the redox chemistry of actinyl aqua complexes in aqueous solution.

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Section: Redox Potentials Of LI Ion Battery Materials Semiconductorsmentioning

confidence: 61%

Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces

Arumugam

Becker

2014

Minerals

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“…[1][2][3][4][5][6][7][8] Reaction energies are also critical to the ab initio study of the thermodynamic stability of known materials [9][10][11][12][13][14] or the prediction of novel phases. [15][16][17][18][19][20][21][22][23][24][25][26][27] Indeed, it is a compound's energy relative to the energy from combinations of other phases, which determines its stability.…”

Section: Introductionmentioning

confidence: 99%

“…These phase diagrams are useful when studying the phase stability of known but also predicted compounds. Several recent studies relied on such phase diagrams to investigate the stability of new proposed phosphates-based compounds for lithium-ion batteries, [20][21][22] new predicted ternary oxides, 18 new iron borides 17 or new intermetallics. 16,26 Zero K phase diagrams based on GGA computations for all compounds in the ICSD are also available online through the Materials Project.…”

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confidence: 99%

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

et al. 2012

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The evaluation of reaction energies between solids using density functional theory (DFT) is of practical importance in many technological fields and paramount in the study of the phase stability of known and predicted compounds. In this work, we present a comparison between reaction energies provided by experiments and computed by DFT in the generalized gradient approximation (GGA), using a Hubbard U parameter for some transition metal elements (GGA+U). We use a data set of 135 reactions involving the formation of ternary oxides from binary oxides in a broad range of chemistries and crystal structures. We find that the computational errors can be modeled by a normal distribution with a mean close to zero and a standard deviation of 24 meV/atom. The significantly smaller error compared to the more commonly reported errors in the formation energies from the elements is related to the larger cancellation of errors in energies when reactions involve chemically similar compounds. This result is of importance for phase diagram computations for which the relevant reaction energies are often not from the elements but from chemically close phases (e.g., ternary oxides vs binary oxides). In addition, we discuss the distribution of computational errors among chemistries and show that the use of a Hubbard U parameter is critical to the accuracy of reaction energies involving transition metals even when no major change in formal oxidation state is occurring.

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“…67,68 Another class of phosphate cathodes that has enjoyed considerable interest is the tavorite family, with a structure similar to that of LiFe (PO 4 )(OH). [69][70][71][72][73] Mueller et al 74 performed a comprehensive evaluation of tavorites as potential intercalation cathodes for Li-ion battery chemistry. In terms of diffusivity, they found that VOPO 4 , VOPO 4 F and FeOPO 4 have reasonably low activation energies (200-500 meV) for Li migration in 1D but much higher activation energies in 2D and 3D (4700 meV).…”

Section: Polyanion Oxidesmentioning

confidence: 99%

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

Deng

Ong

2016

NPG Asia Mater

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The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries, the dominant form of energy storage today. In this review, we provide a comprehensive survey of computational approaches to study solid-state alkali diffusion. We demonstrate how these methods have provided useful insights into the design of materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and interfaces. We will also provide a perspective on future challenges and directions. The scope of this review includes the monovalent lithium-and sodium-ion chemistries that are currently of the most commercial interest. NPG Asia Materials (2016) 8, e254; doi:10.1038/am.2016.7; published online 25 March 2016 INTRODUCTIONThe facile conduction of alkali ions in a crystal is of critical importance in energy storage. Today, the dominant form of energy storage in consumer electronics is the rechargeable lithium-ion (Li-ion) battery, 1-5 a device that functions entirely on the basis of the reversible transport of Li + ions. With one of the highest energy densities of known energy storage technologies, Li-ion batteries are finding increasingly large-scale applications in electrified transportation and grid storage. In recent years, there has also been a resurgence of interest in rechargeable sodium-ion (Na-ion) batteries, 6-12 which function on the same basic principle but with Na + instead of Li + because of concerns regarding the abundance and cost of lithium. Figure 1 shows a representation of a rechargeable alkali-ion battery. The typical electrode in an alkali-ion battery is an intercalation compound, which, as the name implies, stores alkali ions by inserting them into its crystal structure in a topotactic manner. During discharge, A + ions are transported from the anode, through the electrolyte and into the cathode. The reverse happens during charge. Throughout this review, we will adopt the customary terminology of defining the 'cathode' as the positive electrode during discharge, even though the formal definition of the cathode changes depending on whether the charging or discharging process is being referred to. Current cathodes are typically transition metal oxides, and the insertion/removal of each A + in the cathode is accompanied by the concomitant reduction/oxidation of a transition metal ion to accommodate the compensating insertion/removal of an electron. Graphitic carbon is the most common anode.The performance of a rechargeable alkali-ion battery depends crucially on the ease with which alkali ions move in the host crystal of the cathode and anode, in the electrolyte, and in the electrodeelectrolyte interface. Poor alkali transport in any part of the battery

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Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing

Cited by 259 publications

References 62 publications

Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces

Computational Redox Potential Predictions: Applications to Inorganic and Organic Aqueous Complexes, and Complexes Adsorbed to Mineral Surfaces

Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

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