Unravelling the Fast Alkali‐Ion Dynamics in Paramagnetic Battery Materials Combined with NMR and Deep‐Potential Molecular Dynamics Simulation

Unified picture of anionic redox in Li/Na-ion batteries

(2019) Mouna Ben Yahia et al.   NATURE MATERIALS

Computation of NMR Shifts for Paramagnetic Solids Including Zero-Field-Splitting and Beyond-DFT Approaches. Application to LiMPO4 (M = Mn, Fe, Co, Ni) and MPO4 (M = Fe, Co)

(2019) Arobendo Mondal et al.   Journal of Physical Chemistry C

Evolution of Structure and Lithium Dynamics in LiNi0.8Mn0.1Co0.1O2 (NMC811) Cathodes during Electrochemical Cycling

(2019) Katharina Märker et al.   CHEMISTRY OF MATERIALS

Characterizing the Structure and Phase Transition of Li2RuO3 using Variable Temperature 17O and 7Li NMR Spectroscopy

(2019) Philip J. Reeves et al.   CHEMISTRY OF MATERIALS

Challenges and opportunities towards fast-charging battery materials

(2019) Yayuan Liu et al.   Nature Energy

P2-Na0.67 Al x Mn1−x O2 : Cost-Effective, Stable and High-Rate Sodium Electrodes by Suppressing Phase Transitions and Enhancing Sodium Cation Mobility

(2019) Xiangsi Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Structural Characterization of the Li-Ion Battery Cathode Materials LiTixMn2–xO4 (0.2 ≤ x ≤ 1.5): A Combined Experimental 7Li NMR and First-Principles Study

(2018) Roberta Pigliapochi et al.   CHEMISTRY OF MATERIALS

Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO4 and LiCoPO4

(2018) Arobendo Mondal et al.   Journal of Physical Chemistry Letters

Oxygen redox chemistry without excess alkali-metal ions in Na2/3[Mg0.28Mn0.72]O2

(2018) Urmimala Maitra et al.   Nature Chemistry

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Paramagnetic NMR in solution and the solid state

(2018) Andrew J. Pell et al.   PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY

Sodium and Sodium-Ion Batteries: 50 Years of Research

(2018) Claude Delmas   Advanced Energy Materials

Na+/vacancy disordering promises high-rate Na-ion batteries

(2018) Peng-Fei Wang et al.   Science Advances

Statistical variances of diffusional properties from ab initio molecular dynamics simulations

(2018) Xingfeng He et al.   npj Computational Materials

Identifying the Structural Evolution of the Sodium Ion Battery Na2 FePO4 F Cathode

(2018) Qi Li et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K

(2017) Arobendo Mondal et al.   Journal of Chemical Theory and Computation

Combined use of EPR and 23Na MAS NMR spectroscopy for assessing the properties of the mixed cobalt–nickel–manganese layers of P3-NayCo1−2xNixMnxO2

(2017) M. Kalapsazova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Direct evidence for high Na+ mobility and high voltage structural processes in P2-Nax[LiyNizMn1−y−z]O2 (x, y, z ≤ 1) cathodes from solid-state NMR and DFT calculations

(2017) R. J. Clément et al.   Journal of Materials Chemistry A

Insights into the Effects of Zinc Doping on Structural Phase Transition of P2-Type Sodium Nickel Manganese Oxide Cathodes for High-Energy Sodium Ion Batteries

(2016) Xuehang Wu et al.   ACS Applied Materials & Interfaces

High Voltage Mg-Doped Na0.67Ni0.3–xMgxMn0.7O2 (x = 0.05, 0.1) Na-Ion Cathodes with Enhanced Stability and Rate Capability

(2016) Gurpreet Singh et al.   CHEMISTRY OF MATERIALS

Structurally stable Mg-doped P2-Na2/3Mn1−yMgyO2 sodium-ion battery cathodes with high rate performance: insights from electrochemical, NMR and diffraction studies

(2016) Raphaële J. Clément et al.   Energy & Environmental Science

Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via 17O NMR and DFT Calculations

(2016) Ieuan D. Seymour et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing Dynamic Processes in Lithium-Ion Batteries by In Situ NMR Spectroscopy: Application to Li1.08 Mn1.92 O4 Electrodes

(2015) Lina Zhou et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ordered and Disordered Polymorphs of Na(Ni2/3Sb1/3)O2: Honeycomb-Ordered Cathodes for Na-Ion Batteries

(2015) Jeffrey Ma et al.   CHEMISTRY OF MATERIALS

Carbon-coated P2-type Na0.67Ni0.33Ti0.67O2 as an anode material for sodium ion batteries

(2015) Junke Hou et al.   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Structural evolution during sodium deintercalation/intercalation in Na2/3[Fe1/2Mn1/2]O2

(2015) Gurpreet Singh et al.   Journal of Materials Chemistry A

Synthesis and characterization of pure P2- and O3-Na2/3Fe2/3Mn1/3O2 as cathode materials for Na ion batteries

(2014) E. Gonzalo et al.   Journal of Materials Chemistry A

Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials

(2013) Derek S. Middlemiss et al.   CHEMISTRY OF MATERIALS

Study of the Transition Metal Ordering in Layered NaxNix/2Mn1–x/2O2 (2/3 ≤ x ≤ 1) and Consequences of Na/Li Exchange

(2013) Jordi Cabana et al.   INORGANIC CHEMISTRY

Simulation of NMR Fermi Contact Shifts for Lithium Battery Materials: The Need for an Efficient Hybrid Functional Approach

(2012) Yuesheng Zhang et al.   Journal of Physical Chemistry C

Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations

(2012) Raphaële J. Clément et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Linking Local Environments and Hyperfine Shifts: A Combined Experimental and Theoretical31P and7Li Solid-State NMR Study of Paramagnetic Fe(III) Phosphates

(2010) Jongsik Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY