Gerbrand Ceder

Gerbrand Ceder
University of California, Berkeley | UCB

About

661
Publications
176,206
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84,169
Citations
Citations since 2016
146 Research Items
57793 Citations
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201620172018201920202021202202,0004,0006,0008,00010,000
201620172018201920202021202202,0004,0006,0008,00010,000

Publications

Publications (661)
Article
Full-text available
Solid‐state synthesis from powder precursors is the primary processing route to advanced multicomponent ceramic materials. Designing reaction conditions and precursors for ceramic synthesis can be a laborious, trial‐and‐error process, as heterogeneous mixtures of precursors often evolve through a complicated series of reaction intermediates. Here,...
Article
Full-text available
Li-excess cation-disordered rocksalt (DRX) oxides have shown potential as high-energy-density Li-ion cathodes. They typically exploit O redox to achieve high capacity, which can trigger oxygen loss at the surface, thereby affecting the cathode performance. Here, we elucidate the impact that the surface structural evolution has on their electrochemi...
Article
Full-text available
Cation-disordered rocksalt oxides and oxyfluorides are promising high energy density lithium-ion cathodes, yet require a detailed understanding of the impact of disorder and short-range order on the structural and electrochemical properties.
Article
The number of published materials science articles has increased manyfold over the past few decades. Now, a major bottleneck in the materials discovery pipeline arises in connecting new results with the previously established literature. A potential solution to this problem is to map the unstructured raw-text of published articles onto structured d...
Article
The ability of first-principles computational methods to reproduce ground-state crystal structure selection is key to their application in the discovery of new materials, and yet presents a formidable challenge due to the low-energy scale of the problem and lack of systematic error cancellation. The recently developed Strongly Constrained and Appro...
Article
Full-text available
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optical and electronic devices. In contrast, rocksalt-structured nitrides are known for their superconducting and refractory properties. Breaking this dichotomy, here we report ternary nitride semiconductors with rocksalt crystal structures, remarkable electro...
Article
Full-text available
Exploratory synthesis in new chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space, where stringent synthesis constraints have limited the exploration of this important class of functional materia...
Article
Full-text available
The overwhelming majority of scientific knowledge is published as text, which is difficult to analyse by either traditional statistical analysis or modern machine learning methods. By contrast, the main source of machine-interpretable data for the materials research community has come from structured property databases1,2, which encompass only a sm...
Article
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Digitizing large collections of scientific literature can enable new informatics approaches for scientific analysis and meta-analysis. However, most content in the scientific literature is locked-up in written natural language, which is difficult to parse into databases using explicitly hard-coded classification rules. In this work, we demonstrate...
Article
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This work compares the intercalation of K, Na, and Li in KxVPO4F (x ∼ 0). The KxVPO4F (x ∼ 0) cathode delivers reversible capacities of ≈90–100 mAh g−1 in K, Na, and Li cells, at an average voltage of ≈4.33 V for K, ≈3.98 V for Na, and ≈3.96 V for Li. This is so far the highest average voltage known for a K‐intercalation cathode. The lower voltage...
Article
Ternary metal nitrides are a promising class of functional materials, but their variety has been limited by the challenging nature of nitride synthesis. Here, we demonstrate a facile self-combustion synthesis route to novel ternary molybdenum nitrides. The room temperature mixing of NaNH2, MoCl4, and 3d transition metal chlorides—such as MnCl2, FeC...
Article
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Ternary nitride semiconductors with wurtzite-derived crystal structure is an emerging class of materials for optoelectronic applications compatible with GaN and related III-V compounds. In particular, II-IV-V2 materials such as ZnSnN2 and ZnGeN2 have been very actively studied for applications in photovoltaic and light emitting devices. However, ma...
Article
Potassium-ion batteries have recently attracted considerable attention as cost-effective alternatives to lithium-ion batteries for large-scale energy storage. However, a major obstacle to the practical application of this emerging technology is the lack of suitable cathode materials that are capable of delivering high gravimetric/volumetric energy,...
Article
Full-text available
A key requirement for achieving high-energy density in solid-state batteries is highly efficient cycling of an alkali metal anode in a safe manner. Herein, we combine first-principles calculations and experimental characterizations to identify a protective hydrate coating for Na 3 SbS 4 that leads to a passivating interface and greatly enhanced sta...
Data
Supplementary data that include a list of promising coating candidates from high-throughput screening.
Article
In cation-disordered rocksalt Li-ion cathode materials, an excess of Li with respect to the transition metal content is necessary for the creation of percolating pathways for Li transport. Because of the lower amount of redox-active transition metal, a substantial part of the charge transfer must occur via less reversible oxygen redox. Fluorination...
Article
Full-text available
Reversible high-voltage redox chemistry is an essential component of many electrochemical technologies, from (electro)catalysts to lithium-ion batteries. Oxygen-anion redox has garnered intense interest for such applications, particularly lithium-ion batteries, as it offers substantial redox capacity at more than 4 V versus Li/Li⁺ in a variety of o...
Article
Full-text available
Solid-state batteries are on the roadmap for commercialization as the next generation of batteries because of their potential for improved safety, power density, and energy density compared with conventional Li-ion batteries. However, the interfacial reactivity and resulting resistance between the cathode and solid-state electrolyte (SSE) lead to d...
Article
Understanding the structural transformation at the surface of Ni-rich layered compounds is of particular importance for improving the performance of these cathode materials. In this paper we identify the surface phases using first principles based kinetic Monte Carlo simulations. We show that slow kinetics precludes the conventional Li0.5NiO2 spine...
Article
Full-text available
Structure plays a vital role in determining materials properties. In lithium ion cathode materials, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining lithium ion diffusion kinetics. In most conventional cathode materials that are well-ordered, the average structure as seen in diffraction dicta...
Article
Full-text available
Aqueous precipitation of transition metal oxides often proceeds through non-equilibrium phases, whose appearance cannot be anticipated from traditional phase diagrams. Without a precise understanding of which metastable phases form, or their lifetimes, targeted synthesis of specific metal oxides can become a trial-and-error process. Here, we constr...
Article
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Mg batteries utilizing a Mg metal anode with a high-voltage intercalation cathode define a potential pathway toward energy storage with high energy density. However, the making of Mg batteries is plagued by the instability of existing electrolytes against the Mg-metal anode and high-voltage cathode materials. One viable solution to this problem is...
Preprint
Nanostructured Si is the most promising high-capacity anode material to substantially increase the energy density of Li-ion batteries. Among the remaining challenges is its low rate capability as compared to conventional materials. To understand better what controls the diffusion of Li in the amorphous Li-Si alloy, we use a novel machine-learning p...
Article
Full-text available
All-solid-state batteries show great potential for achieving high energy density with less safety problems; however, (electro)chemical issues at the solid electrolyte/electrode interface may severely limit their performance. In this work, the electrochemical stability and chemical reactivity of a wide range of potential Na solid-state electrolyte c...
Article
Full-text available
The question of material stability is of fundamental importance to any analysis of system properties in condensed matter physics and materials science. The ability to evaluate chemical stability, i.e., whether a stoichiometry will persist in some chemical environment, and structure selection, i.e. what crystal structure a stoichiometry will adopt,...
Article
We report the synthesis of cation-disordered rocksalt NaMO2 (M = 3d transition metal), i.e., NaFeO2−δ (δ ~ 0.18), for the first time via a martensitic-like phase transformation from β-NaFeO2. This disordered rocksalt NaFeO2−δ does not exhibit long-range cation ordering, as evidenced by synchrotron X-ray diffraction, neutron diffraction, and transmi...
Article
Full-text available
The recent discovery of Li‐excess cation‐disordered rock salt cathodes has greatly enlarged the design space of Li‐ion cathode materials. Evidence of facile lattice fluorine substitution for oxygen has further provided an important strategy to enhance the cycling performance of this class of materials. Here, a group of Mn3+–Nb5+‐based cation‐disord...
Preprint
Full-text available
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic and refractory properties. Breaking this dichotomy, here we report on ternary nitride semiconductors with rocksalt crystal structures, remarkable optoelectronic propertie...
Preprint
Full-text available
Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space, where stringent synthesis constraints have limited the exploration of this important class of functional mater...
Article
Amorphous Li-ion conductors are important solid-state electrolytes. However, Li transport in these systems is much less understood than for crystalline materials. We investigate amorphous LiPON electrolytes via ab initio molecular dynamics, providing atomistic-level insight into the mechanisms underlying the Li+ mobility. We find that the latter is...
Article
Fluorine substitution for oxygen in cation-disordered lithium-excess transition metal oxides (Li1+xTM1-xO2) used as lithium-ion cathodes was recently demonstrated to improve the reversibility of the processes taking place on charge and discharge by reducing the amount of oxygen loss on charge and preventing major structural rearrangements at high v...
Article
K-ion batteries are promising alternative energy storage systems for large-scale applications because of the globally abundant K reserves. K-ion batteries benefit from the lower standard redox potential of K/K+ than Na/Na+ and even Li/Li+, which can translate into a higher working voltage. Stable KC8 can also be formed via K intercalation into a gr...
Article
The difficulty in finding positive electrode materials for sodium‐ion (Na‐ion) batteries with a large specific energy has slowed down their commercialization. Layered transition metal (M) oxides NaxMO2 with a two‐layer oxygen stacking (P2, 0.6 ≤ x ≤ 0.75), are promising candidates. However, the high average metal oxidation state needed during synth...
Article
Understanding Crystallization Pathways of MnOx Polymorph Formation via in-situ X-ray Scattering - Volume 24 Supplement - Bor-Rong Chen, Wenhao Sun, Daniil A. Kitchaev, John S. Mangum, Vivek Thampy, Lauren M. Garten, David G. Ginley, Brian P. Gorman, Kevin H. Stone, Gerbrand Ceder, Michael F. Toney, Laura T. Schelhas
Preprint
First-principles based lattice models allow the modeling of ab initio thermodynamics of crystalline mixtures for applications such as the construction of phase diagrams and the identification of ground state atomic orderings. The recent development of compressive sensing approaches for the construction of lattice models has further enabled the syst...
Article
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Hydrothermal synthesis is challenging in metal oxide systems with diverse polymorphism, as reaction products are often sensitive to subtle variations in synthesis parameters. This sensitivity is rooted in the non-equilibrium nature of low-temperature crystallization, where competition between different metastable phases can lead to complex multista...
Preprint
[Preprint: https://arxiv.org/pdf/1806.06096.pdf ] Abstract: Crystal structures play a vital role in determining materials properties. In Li-ion cathodes, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining Li-ion diffusion kinetics. While a perfect crystal has infinite structural coherence, a c...
Article
Full-text available
The discovery of facile Li transport in disordered, Li-excess rocksalt materials has opened a vast new chemical space for the development of high energy density, low cost Li-ion cathodes. We develop a strategy for obtaining optimized compositions within this class of materials, exhibiting high capacity and energy density as well as good reversibili...
Article
Significance Manganese oxide films are desirable oxygen evolution reaction (OER) catalysts due to their stability in acidic solutions and viability as earth-abundant materials. Enhanced catalytic activity of MnO 2 incorporated with Mn ³⁺ provides an imperative for understanding the structural and electronic effects giving rise to the superior OER c...
Article
Polytypism, or stacking disorder, in crystals is an important structural aspect that can impact materials properties and hinder our understanding of the materials. One example of a polytypic system is todorokite MnO2, which has a unique structure among the transition metal oxides, with large ionic conductive channels formed by the metal-oxide frame...
Article
Full-text available
A thermodynamic analysis of the driving forces is presented for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, the importance of polymorph selection as well as chemical composition on the ability of a host cathode to support inte...
Article
Surface modification of active cathode particles is commonly observed in battery research as either a surface phase evolving during the cycling process, or intentionally engineered to improve capacity retention, rate capability, and/or thermal stability of the cathode material. Here, a continuum-scale model is developed to simulate the galvanostati...
Article
Full-text available
There is an urgent need for low-cost, resource-friendly, high-energy-density cathode materials for lithium-ion batteries to satisfy the rapidly increasing need for electrical energy storage. To replace the nickel and cobalt, which are limited resources and are associated with safety problems, in current lithium-ion batteries, high-capacity cathodes...
Article
I¯4 type LiZnPS4 solid electrolyte was synthesized starting from Li2S, P2S5 and ZnS, and its room temperature ionic conductivity, σ25℃, was ~10-8 S/cm. To improve σ25℃, compositions of Li1+2xZn1-xPS4 (x = 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.8, 0.9) were synthesized from mixtures of LiZnPS4 and amorphous Li3PS4 (a-LPS). The samples with x ≤ 0.8...
Article
Full-text available
We report on the theoretical prediction and experimental realization of new ternary zinc molybdenum nitride compounds. We used theory to identify previously unknown ternary compounds in the Zn-Mo-N systems, Zn3MoN4 and ZnMoN2, and to analyze their bonding environment. Experiments show that Zn-Mo-N alloys can form in broad composition range from Zn3...
Article
Full-text available
The atomistic modeling of amorphous materials requires structure sizes and sampling statistics that are challenging to achieve with first-principles methods. Here, we propose a methodology to speed up the sampling of amorphous and disordered materials using a combination of a genetic algorithm and a specialized machine-learning potential based on a...