Eocell Limited

Shubin, Inc.

Deepak Srivastava

Sang Yang

Jun Li

Sujeet Kumar

Xianghong Hao

Geoffrey McCool

Santhanam Raman

Shoufen Yang

Bulent Yavuz

Methods and systems for predicting lithium battery properties are presented. In one embodiment, a method includes an operation for creating an equivalent circuit of a battery cell, where the equivalent circuit includes a cathode equivalent circuit and a remainder equivalent circuit. Further, parameters for the cathode equivalent circuit are calculated using Quantum Mechanical (QM) simulation. Also included in the method are operations for obtaining parameters for the remainder equivalent circuit via experimentation, and for calculating the lithium battery properties using the equivalent circuit.

Hybrid model for discharge profile prediction of battery electrode materials using quantum simulations

Methods, systems, and computer programs for selecting electrode materials for a lithium battery are presented. In one embodiment, a method includes an operation for developing models for structural and energy analysis of battery stability, safety, cycling and performance, where the models are developed based on a selection of elements and compositions for the electrode materials. Properties of at least on cell performance parameter are estimated, and a cell discharge rate behavior is calculated. Another operation in the method is provided for selecting an electrode material composition based on the estimated properties and the cell discharge rate behavior. The method operations are performed by a computer system that includes a processor.

Li-ion battery capacity and voltage prediction using quantum simulations

Provided is a positive electrode for a lithium ion battery, the electrode comprising a nano-crystalline layered-layered composite structure of a material having the general formula xLiMO(1&#x2212;x)LiM'Oin which 0&#x3c;x&#x3c;1, where M&#x2032; is one or more ion with an average oxidation state of three and with at least one ion being Mn or Ni, and where M is one or more ions with an average oxidation state of four. Another aspect provides a positive electrode for a lithium ion battery, the electrode comprising a nano-crystalline layered-spinel composite structure of a material having the general formula xLiMnO. (1&#x2212;x)LiMnMOin which 0.5&#x3c;x&#x3c;1.0, 0&#x2264;y&#x3c;1, and where M is one or more metal cations. Also provided is the positive electrode which comprises a nano-coating of inert oxide, inert phosphate or inert fluoride on the nano-crystalline composite structure. Additional aspects provide a lithium ion battery comprising a negative electrode, an electrolyte and the positive electrode, as well as methods of preparing the positive electrode composite structure and the nano-coating of inert oxide, inert phosphate or inert fluoride.

Lithium batteries with nano-composite positive electrode material

Provided are methods and computer programs for predicting lithium battery properties. One method includes operations for selecting candidate structures for the battery, and for obtaining a plurality of delithiated structures of the candidate structures with different lithium concentrations. The quantum mechanical (QM) energies of the delithiated structures are calculated, and a functional form is developed to obtain the voltage of the lithium battery. The functional form is a function of the lithium concentration and is based on the QM energies of the delithiated structures. Further, the capacity of the lithium battery is calculated based on a selected lithium concentration, where the functional form returns a cut-off voltage of the lithium battery when the lithium concentration is equal to the selected lithium concentration.

Methods and computer programs to quantify defects in an experimentally synthesized material for use in a battery are provided. A method includes an operation for obtaining spectra of the experimentally synthesized material. Further, defected structures of a crystalline structure are created via simulation, and spectra of the defected structures are obtained via simulation. In another method operation, the spectra of the experimentally synthesized material is compared to the spectra of the defected structures obtained via simulation, and if the spectra of the experimentally synthesized material is substantially equal to the spectra of the defected structures obtained via simulation then the defects in the experimentally synthesized material are quantified according to the defects in the defected structures.

Simulated X-ray diffraction spectra for analysis of crystalline materials

An emission control catalyst for treating an engine exhaust includes non-precious metal group ('NPGM') mixed phase oxide catalyst having a mullite phase containing optionally in close contact with other metal oxides. The mixed phase catalyst may be included in one or more layers or zones of a multi-layered or multi-zoned emission control catalyst and optionally in combination with precious metal catalysts such as Pt, Pd and Au.

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San Jose, CA, United States of America

Deepak Srivastava