About

Esther Takeuchi is the William and Jane Knapp Chair of Energy and the Environment and a SUNY Distinguished Professor at Stony Brook University in the College of Engineering and Applied Sciences, within the Department of Materials Science and Chemical Engineering. Her research focuses on the advancement of battery systems with high energy and power densities, which are critical for energy storage solutions involving renewable sources such as wind, photovoltaic, hydroelectric, and geothermal power. Her work aims to enable the full utilization of renewable energy, support portable electronics, hybrid and electric vehicles, biomedical devices, aerospace applications, and influence community power management through improved energy storage technologies. Professor Takeuchi’s research efforts are collaborative and involve the synthesis and analysis of electroactive materials, exploring structure/function relationships and redox properties related to electrochemical energy storage. Her investigations include fundamental mechanistic studies of redox processes, ion transport, and electrode precipitation/dissolution, which are essential to battery science. She has received numerous honors, including the E. V. Murphree Award from the American Chemical Society, induction into the National Inventors Hall of Fame, the National Medal of Technology and Innovation, and recognition as a Fellow of the Electrochemical Society and the American Institute for Medical and Biological Engineering. With over 150 issued US patents, her contributions significantly impact the development of advanced energy storage systems.

Research topics

• Computer Science
• Nanotechnology
• Materials science
• Engineering
• Engineering physics
• Systems engineering
• Optoelectronics
• Chemistry
• Electrical engineering
• Thermodynamics
• Physics
• Aeronautics
• Aerospace engineering
• Crystallography
• Optics

Selected publications

• Data and Figures - Revealing EDL-Driven Reduction Mechanisms in Binary, Ternary, and Quaternary Fluorinated Electrolytes via an Integrated MD–DFT–ML Framework

  Zenodo (CERN European Organization for Nuclear Research) · 2026-03-16

  datasetOpen access

  Supporting data and figures for the manuscript: Revealing EDL-Driven Reduction Mechanisms in Binary, Ternary, and Quaternary Fluorinated Electrolytes via an Integrated MD–DFT–ML Framework.

  PublisherDOI

• Deciphering the Solvation Structure of Aqueous ZnCl ₂ Solutions from X-ray Absorption Spectra Using the Interpretable Graph Neural Network

  The Journal of Physical Chemistry B · 2026-04-28

  article

  solutions. Training data are generated from ab initio XAS calculations on molecular dynamics snapshots obtained using a machine learning interatomic potential. The GNN reproduces experimental spectra across concentrations from dilute (<0.1 m) to highly concentrated (30 m, "water-in-salt") regimes and scales efficiently to large, disordered liquid systems beyond the reach of conventional ab initio approaches. Gradient-based attribution analysis reveals that the model learns physically meaningful structure-spectrum relationships. Ligand-specific attributions reflect orbital hybridization patterns and the origin of the excitations derived from the density functional theory. Bond-length attributions recover spectral shifts consistent with multiple-scattering theory. This work bridges data-driven prediction with electronic-structure theory, establishing a general paradigm for interpretable ML that links atomic structure, electronic structure, and spectroscopic observables.

  PublisherDOI

• Correlating the Synthesis and Electrochemical Performance of Complex Multi-Element High Entropy Oxides

  ACS Applied Materials & Interfaces · 2026-02-03

  article

  High-entropy materials, especially high-entropy alloys and oxides, have sparked immense interest in the past few years due to their novel and curiously complex stoichiometries and structures, thereby allowing for the potential to generate materials with highly tunable and functional properties. Many of the studies on high entropy oxides have focused on five-cation-containing oxides produced via solid-state syntheses. Herein, we report on the practicality of the solution-based synthesis of 9-element high entropy oxide nanoparticles, incorporating Al, Co, Cu, Fe, Mg, Mn, Ni, Ti, and Zn, and have probed reaction conditions that influence the stability of the resulting single-phase spinel crystal structure. The separate but important discrete effects of (a) solvent, (b) surfactant, and (c) heating method, as well as (d) constituent cation composition, respectively, have been systematically explored and correlated with their resulting electrochemical properties and their microstructure, as revealed by complementary HR-TEM analysis. It has been found that nanoparticles characterized by single-phase spinel chemical compositions can be reliably reproduced with a wide variety of cations.

  PublisherDOI

• Revealing EDL-driven reduction mechanisms in binary, ternary, and quaternary fluorinated electrolytes <i>via</i> an integrated MD–DFT–ML framework

  EES batteries. · 2026-01-01

  articleOpen access

  Incorporating the electric double layer structures into SEI formation via a DFT–MD–ML workflow.

  PublisherOA PDFDOI

• Data and Figures - Revealing EDL-Driven Reduction Mechanisms in Binary, Ternary, and Quaternary Fluorinated Electrolytes via an Integrated MD–DFT–ML Framework

  Zenodo (CERN European Organization for Nuclear Research) · 2026-03-16

  datasetOpen access

  Supporting data and figures for the manuscript: Revealing EDL-Driven Reduction Mechanisms in Binary, Ternary, and Quaternary Fluorinated Electrolytes via an Integrated MD–DFT–ML Framework.

  PublisherDOI

• Reaction Mechanism of Electrodeposited ε-MnO ₂ : A Proton-Centered Pathway in Aqueous Zn-Ion Systems

  ACS Applied Materials & Interfaces · 2026-04-30

  article

  batteries with optimized proton dynamics and charge transfer, advancing these systems as a viable solution for safe, cost-effective grid-scale energy storage.

  PublisherDOI

• Gradient interfacial water dynamics for stable aqueous metal anodes

  Proceedings of the National Academy of Sciences · 2026-01-02 · 1 citations

  articleOpen access

  The deployment of renewable energy necessitates reliable grid-scale storage technologies. Aqueous metal battery systems are one of the promising candidates due to high safety, low cost, and high theoretical capacity of metal anodes, yet their long-term stability is hindered by dendritic growth and parasitic water-induced side reactions. In particular, in the case of aqueous zinc (Zn) batteries, high water reactivity at the metal anode results in hydrogen evolution and corrosion in conventional ZnSO 4 aqueous electrolytes. However, restrained water activity often leads to slow charge transport kinetics of solvated cations, limiting the high-rate operation capability of aqueous batteries. Here, we report a gradient composite hydrogel interlayer incorporating vermiculite (VMT) nanosheets within a polyacrylamide polymer matrix to synergistically regulate interfacial water dynamics and stabilize Zn anodes. Abundant hydroxyl groups and negatively charged silicate layers in VMT nanosheets strongly interact with adjacent water molecules, converting free water into bound water to suppress its activity. Charge transport behaviors of Zn ions in the hydrogel interlayer are further improved by rationally tuning the water activity along the depth of the interlayer, resulting in high ion diffusion kinetics close to the bulk electrolyte. Therefore, such a design enables Zn||Zn symmetric cells to stably cycle for over 2,000 h at 5 mA cm −2 and 5 mAh cm −2 , and sustain high current densities up to 40 mA cm −2 . This work brings critical scientific understanding on interfacial water dynamics and highlights its importance for durable metal anode during operation, advancing aqueous batteries toward practical grid-scale energy storage.

  PublisherDOI

• Tuning effect of vanadium substitution on the structural and electronic properties of potassium hollandite surfaces

  The Journal of Chemical Physics · 2025-11-24

  article

  Metal oxide surfaces possess unique properties that are crucial for a wide variety of applications. Herein, density functional theory calculations are performed to study surfaces of potassium hollandite, KMn8O16, a promising cathode material for electrochemical energy storage, and the vanadium-substituted analog KMn7VO16. The results show that there is a clear increase in the stability of KMn8O16 with (001) < (110) < (100) or (010), apt to adopt an elongated rod-like morphology. The vanadium (V)-substitution lowers the crystal symmetry and prefers to occupy the surface sites, resulting in electron redistribution and selective tuning of surface energy depending on the surface structures. In particular, the higher stability of substituted V4+ compared with Mn4+ ions leads to stabilization of the (001) surface due to the direct interaction of reduced Mnδ+ ions on the surface, while such tuning effect decreases with the increase in surface stability, (110) > (100) and (010). As a result, the KMnO16 rod is shortened upon V-substitution as observed experimentally, effectively facilitating the ion transport during discharge. The V substituents also introduce stabilization to the defect surfaces resulting from Mn2+ dissolution during cycling, thereby hindering further structural decay. Our study demonstrates the potential tuning effect of V-substitution to promote the ion transport and mitigate the capacity degradation of α-MnO2-based materials.

  PublisherDOI

• Solvent‐Phobic and Ionophilic Carboxylated Polythiophene Layer for Fluoride‐Rich Cathode Electrolyte Interphase

  Advanced Energy Materials · 2025-03-21 · 2 citations

  articleOpen access

  Abstract One focal area of contemporary organic mixed ionic‐electronic conductor (OMIEC) research relates to utilization of dual‐conductive properties to enhance the ion/electron transfer kinetics for energy storage applications. Insight regarding OMIEC response toward the electrolyte anion and solvent used in lithium‐ion batteries (LIBs), however, is limited. Here, for the first time, the solvent‐phobic and ionophilic (SP‐IP) properties of the OMIEC, poly[3‐(potassium‐4‐butanoate)thiophene‐2,5‐diyl] (P3KBT), are revealed through comprehensive evaluation and characterization. The solvent‐phobic characteristics arise from the cooperation of dispersive interaction, polar interaction, and hydrogen‐bonding between P3KBT and electrolyte solvent. The ionophilic nature is driven by electrostatic interactions between P3KBT side chain carboxylate groups and LiPF 6 , and the reversible electrochemical doping/de‐doping of the polythiophene backbone with PF 6 ⁻ . The SP‐IP properties induce formation of a LiF‐ rich , Li 2 CO 3 ‐ limited cathode electrolyte interphase (CEI) layer when a P3KBT coating layer is applied to the active material surface, significantly improving half‐cell life to over 1500 cycles at 2C.

  PublisherOA PDFDOI

• Understanding the Benefit of Hybrid Electrolytes towards Vanadium Dissolution Suppression and Improved Capacity Retention in Zinc‐Aqueous Batteries Using NaV₃O₈ Cathodes

  Batteries & Supercaps · 2025-04-26 · 1 citations

  articleOpen access

  Vanadate cathodes used in aqueous Zn‐ion batteries with ZnSO 4 are hindered by capacity loss from V dissolution into the electrolyte. However, studies pinpointing the onset of dissolution as a function of electrochemical redox state and quantifying the amount of associated active material are lacking. To prevent dissolution of the NaV 3 O 8 active material, Na + ions are introduced into the electrolyte. Specifically, a hybrid ZnSO 4 + Na 2 SO 4 electrolyte is investigated in concert with NaV 3 O 8 (NVO) cathodes of varied crystallinity to determine the resulting impacts on cathode dissolution and functional electrochemistry. The use of Na + ‐containing hybrid electrolyte shows no significant change in Zn 2+ diffusion coefficients yet improved capacity retention. Time‐resolved quantitative optical emission spectroscopy demonstrates the suppression of V dissolution with the hybrid electrolyte in both pristine and cycled electrodes. Operando synchrotron X‐ray diffraction and absorption provide mechanistic insights. Hydrated NVO with wider interplanar spacing exhibits much higher H + /Zn 2+ capacity, while the Na 2 SO 4 mitigates the formation of irreversible side products. This study demonstrates that the use of hybrid electrolytes and control of crystallite size in the parent material can significantly improve electrochemical behavior of layered V‐based cathodes in Zn‐ion batteries, providing a general strategy toward safe and resilient aqueous battery systems.

  PublisherOA PDFDOI

Recent grants

• Improved Batteries for Implantable Cardiac Defibrillators

  NIH · $1.1M · 2008–2014

• Improved Batteries for Implantable Cardiac Defibrillators

  NIH · $354k · 2008–2012

Frequent coauthors

• Amy C. Marschilok

  Brookhaven National Laboratory

  1425 shared

• Kenneth J. Takeuchi

  Stony Brook University

  1267 shared

• David C. Bock

  Brookhaven National Laboratory

  426 shared

• Lei Wang

  317 shared

• Lisa M. Housel

  Stony Brook University

  186 shared

• Andrea M. Bruck

  Northeastern University

  160 shared

• Yimei Zhu

  Brookhaven National Laboratory

  143 shared

• Calvin D. Quilty

  Stony Brook University

  143 shared

Labs

• Esther Takeuchi's LabPI

  Not provided

Education

• B.S., Chemistry

  Cornell University

  1981

• M.S., Chemistry

  Cornell University

  1983

• Ph.D., Chemistry

  Cornell University

  1987

Awards & honors

• E. V. Murphree Award, American Chemical Society (2013)
• Charter Member National Academy of Innovation (2013)
• Fellow Electrochemical Society (2012)
• National Inventors Hall of Fame inductee (2011)
• Chancellor Charles P. Norton Medal (2010)