Dataset: Redox Mechanisms, Structural Changes, and Electrochemistry of the Wadsley–Roth LixTiNb2O7 Electrode Material




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Published
Dec 22, 2023
2 years ago
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Published: 2 years ago
Views
399
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116
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1.03 GB
Authors
MC Muna Saber Anton Van der Ven University of California, Santa Barbara MC Sesha Sai Behara University of California, Santa Barbara
Description

Ab initio study of interplay between metal-metal bonding upon lithiation with polyhedral and crystallographic distortions in lithiated TiNb2O7.

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Paper
Redox Mechanisms, Structural Changes, and Electrochemistry of the Wadsley–Roth Li <sub> <i>x</i> </sub> TiNb <sub>2</sub> O <sub>7</sub> Electrode Material
Muna Saber, Sesha Sai Behara, Anton Van der Ven
Chemistry of Materials 2023 10.1021/acs.chemmater.3c02003
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Related Papers
Redox Mechanisms, Structural Changes, and Electrochemistry of the Wadsley–Roth LixTiNb2O7 Electrode Material
Saber, M., Behara, S. S., &amp;amp;amp; Van der Ven, A. (2023). Redox Mechanisms, Structural Changes, and Electrochemistry of the Wadsley–Roth Li x TiNb2O7 Electrode Material. Chemistry of Materials.
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Funding
This work was supported as part of the Center for Synthetic Control Across Length-scales for Advancing Rechargeables (SCALAR), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under award DE-SC0019381. Additionally, this work used computing resources from the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility, operated under contract no. DE-AC02-05CH11231 using NERSC award BES-ERCAP0023147. Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 2308708) at UC Santa Barbara. We would like to thank Sanjeev Kolli for assistance in initial Ti–Nb ordering enumerations.