Computational Design of Battery Materials / edited by Dorian A. H. Hanaor.

Format:

Book

Contributor:

Hanaor, Dorian A. H., editor.

Series:

Topics in Applied Physics, 1437-0859 ; 150

Language:

English

Subjects (All):

Materials.

Catalysis.

Force and energy.

Materials science--Data processing.

Materials science.

Electric batteries.

Machine learning.

Condensed matter.

Chemistry, Physical and theoretical.

Materials for Energy and Catalysis.

Computational Materials Science.

Batteries.

Machine Learning.

Two-dimensional Materials.

Theoretical Chemistry.

Local Subjects:

Materials for Energy and Catalysis.

Computational Materials Science.

Batteries.

Machine Learning.

Two-dimensional Materials.

Theoretical Chemistry.

Physical Description:

1 online resource (589 pages)

Edition:

1st ed. 2024.

Place of Publication:

Cham : Springer International Publishing : Imprint: Springer, 2024.

Summary:

This book presents an essential survey of the state of the art in the application of diverse computational methods to the interpretation, prediction, and design of high-performance battery materials. Rechargeable batteries have become one of the most important technologies supporting the global transition from fossil fuels to renewable energy sources. Aided by the growth of high-performance computing and machine learning technologies, computational methods are being applied to design the battery materials of the future and pave the way to a more sustainable energy economy. In this contributed collection, leading battery material researchers from across the globe share their methods, insights, and expert knowledge in the application of computational methods for battery material design and interpretation. With chapters featuring an array of computational techniques applied to model the relevant properties of cathodes, anodes, and electrolytes, this book provides the ideal starting point for any researcher looking to integrate computational tools in the development of next-generation battery materials and processes.

Contents:

Battery materials: Bringing it all together for tomorrow’s energy storage needs

Atomistic Simulations of Battery Materials and Processes

Ab Initio Interfacial Electrochemistry Applied to Understanding, Tuning and Designing Battery Chemistry

Electrolyte-Electrode Interfaces: A Review of Computer Simulations

Many-particle Na-ion dynamics in NaMPO4 olivine phosphates (M=Mn, Fe)

Crystal Structure Prediction for Battery Materials

Nanoscale Modelling of Substitutional Disorder in Battery Materials

Machine learning methods for the design of battery manufacturing processes

Applications of Ab Initio Molecular Dynamics for Modeling Batteries

Forming a Chemically-Guided Basis for Cathode Materials with Reduced Biological Impact using Combined Density Functional Theory and Thermodynamics Modeling

Oxygen Redox in Battery Cathodes: A Brief Overview

Theoretical Investigation of Layered Anode Materials

Design of Improved Cathode Materials by Intermixing Transition Metals in Sodium-Iron Sulphate and Sodium Manganate for Sodium-Ion Batteries

Sodium Intercalation into Graphite and Graphene Complexes towards Advanced Sodium-Ion Battery Anode Materials

Combining molecular simulations with modern experiments to design ionic liquid-based battery electrolytes

Design of battery materials via defects and doping

Role of Adsorption Energy in the Design of Battery Materials: A DFT Perspective.

Notes:

Includes bibliographical references.

Other Format:

Print version: Hanaor, Dorian A. H. Computational Design of Battery Materials

ISBN:

9783031473036