Synthesis and Electrochemical Properties of Monoclinic LiMnBO[sub 3] as a Li Intercalation Material

Kim, Jae Chul; Moore, Christopher; Kang, Byoungwoo; Hautier, Geoffroy; Jain, Anubhav; Ceder, Gerbrand

doi:10.1149/1.3536532

Cited by 99 publications

(141 citation statements)

References 46 publications

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“…Follow-up experimental work indeed confirmed our computational finding with a capacity much larger than the hexagonal polymorph (see Fig. 4) [48]. Recently, the material performances have been further enhanced with a substantial capacity of 200 mAh/g achieved on an optimized material [49,50].…”

Section: Discovery and Design Of New Electrode Materialssupporting

confidence: 81%

Prediction of new battery materials based on ab initio computations

Hautier

2016

AIP Conference Proceedings

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Abstract. First principles or ab initio computations are revolutionizing the materials design process. The advent of high-throughput computational screening is especially disruptive. By computing properties for thousands of materials, researchers can now target the chemistries and compounds of greatest interest. In this short review paper, we present an overview of the status of computational Li-ion battery electrode design. We focus especially on high-throughput search and on cathode materials. We review briefly the properties assessable through first principles computations and present results of high-throughput computational screening approaches. We also highlight the importance of using large computational databases to perform data mining studies and explore the correlations, chemical trends and limits in cathode materials properties.

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Section: Discovery and Design Of New Electrode Materialssupporting

confidence: 81%

Prediction of new battery materials based on ab initio computations

Hautier

2016

AIP Conference Proceedings

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“…These total energies are then used to obtain reaction energies which are of importance in many fields such as batteries, hydrogen storage, Hg absorption, carbon capture or thermochemical water splitting. [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%

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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“…However, the monoclinic form remained untested as a cathode. High-throughput calculations over the known materials revealed that monoclinic LiMnBO 3 was a promising electrode material possessing several advantages over its hexagonal counterpart: a more stable delithiated state, a lower activation energy for Li migration, and a lower voltage that might be less susceptible to side reactions with the electrolyte [94]. These characteristics hinted that although hexagonal and monoclinic LiMnBO 3 have the same theoretical gravimetric capacity, the capacity of monoclinic LiMnBO 3 achievable in practice might exceed that of the hexagonal form.…”

Section: Monoclinic Limnbomentioning

confidence: 99%

From the computer to the laboratory: materials discovery and design using first-principles calculations

2012

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The development of new technological materials has historically been a difficult and time-consuming task. The traditional role of computation in materials design has been to better understand existing materials. However, an emerging paradigm for accelerated materials discovery is to design new compounds in silico using firstprinciples calculations, and then perform experiments on the computationally designed candidates. In this paper, we provide a review of ab initio computational materials design, focusing on instances in which a computational approach has been successfully applied to propose new materials of technological interest in the laboratory. Our examples include applications in renewable energy, electronic, magnetic and multiferroic materials, and catalysis, demonstrating that computationally guided materials design is a broadly applicable technique. We then discuss some of the common features and limitations of successful theoretical predictions across fields, examining the different ways in which first-principles calculations can guide the final experimental result. Finally, we present a future outlook in which we expect that new models of computational search, such as high-throughput studies, will play a greater role in guiding materials advancements.

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Synthesis and Electrochemical Properties of Monoclinic LiMnBO[sub 3] as a Li Intercalation Material

Cited by 99 publications

References 46 publications

Prediction of new battery materials based on ab initio computations

Prediction of new battery materials based on ab initio computations

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

From the computer to the laboratory: materials discovery and design using first-principles calculations

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