Front Matter

To My Wife, Sneh

and

To My Daughters, Aakansha & Isha

Electrochemical energy storage is regarded as the most exciting technology for wearable, stationary and industrial applications. Over the last decade, new horizons have been opened up in electrical storage that has strong social impacts. Personal devices have been a need from a curiosity. There are burgeoning alternative travel solutions. Emergent modern methods in the energy storage research shed light on the internal workings of atomic and molecular energy storage with meso and macro level expansions. The scene is set – with new standards for fundamental energy storage science and exciting new energy storage opportunities for the energy system, transport, internet and national defence. The next power storage generation may be as revolutionary as lithium-ion batteries for personal electronics to electricity applications. Although often viewed and applied as an electrochemical unit, batteries are complicated and complex, fundamentally. Existing technologies do face challenges in performance and expense, including obstacles to specific energy, energy density and high rates of service life and energy quality. Comparison of a series of priorities which pull in different direction, but which need to be reached at the same time is a good selection of a battery system. The transformation of the method of exploration with new materials and technology makes cross-bridging time and duration scales. Computational research and science provide unusual technical advancement possibilities by faster design periods and rapid production processes with innovative materials and procedures. Over the last decade, extensive progress has been conducted to build and utilize an effective suite of computer simulation methods, supplemented by a development and production of novel materials and interfaces for emerging energy storage. These methods for simulating and characterize the atomic structure and dynamics of materials and even the molecular foundation for their reaction processes, including ray- and neutron spectroscopy, electrical microscopy, nuclear magnetic resonance, and high-performance computing. For dynamic structures that were not historically tractable, logical methods for material design and exploration may now be applied. This would be a crucial element in potential developments in technology.

Integrated measurement innovation has demonstrated the potential to pace through research criteria, minimizing loss and improving efficiency, for the implementation of innovative products and processes within an industrial product production period. The creation of experimental capacity, the development of stable and sustainable development infrastructure and the assembly of a cross-functional team of scientists and engineers to execute the integration and infrastructure are also important elements of this integration. Early successes have also shown positive returns on investment and shortened production cycles in many sectors of manufacturing. Growing reliability and shortening of the material develop period so that to properly match itself with product production provides additional possibilities for integrating innovative products into the product design cycle faster. Merging integrated computational material technologies with the rapid exploration of new materials and processes. Electrochemical energy storage is used to hold batteries and associated equipment. Contrary to electronic digital structures that rely on the influence of circuit electrons, batteries need a regulated migration by demanding complex chemical environments of electrons, atoms, ions and/or molecules. This migration will significantly alter the chemical structure and efficiency of battery materials. A new level of understanding and regulation of processes controlling electrochemical phenomena would necessitate improved performance, durability and resiliency in energy storage technologies.

These problems are on the edge of research. Characterizing operative batteries in real-time nano- and meso-scale can elucidate simple role and degradation mechanisms. Predictive numerical modeling can be used to enable groundbreaking device level technologies beyond novel products and chemical substances. In addition, holistic approaches to components, frameworks and architectures synthesis can offer new electrochemical output standards. The application of this information offers a breakthrough in electrochemical energy storage processes, architectures and designs. In this future, continuous research capability development is expected, based on the progress made in understanding and regulating electrochemical behavior. This involve planning, estimating, synthesizing, characterizing, and deliberate teamwork, in order to allow a group to transition quickly from qualitative to predictive simulation, from unassailable experiments, to logical design, and from common awareness to integrated understanding. Improving electrochemical energy storage systems' efficiency and lifespan requires a substantially improved understanding of the electrochemical processes that exist inside the storage device and the storage system failure and deterioration mechanisms. It is important to characterize atomic, nanometric, and mesoscale phenomena's – in particular at charge and discharge interfaces. Multiple strategies are required to cover the intrinsic difficulty of energy storage systems since they have to encompass different longitude, time and phenomenon. Furthermore, there is a need to function in situ for ex situ experiments as the data fidelity and interrogation intensity are distinct. Similarly, model structures to differentiate between action and association are necessary to explore.

The chapters outlined in this book provide the foundation for a new period of fundamental energy storage technology focused on detailed computation models of battery operations and failure, incisive on-site tests and new multifunctional materials, architectures and assemblies.

Chapter 1 introduces the background of computational and experimental investigations for next generation efficient battery materials that focuses on performance of efficient electrical energy systems (EES), Novel approaches to develop multifunctional materials that are self-healing, self-regulating, failure-tolerant, impurity-sequestering, and sustainable. Advances in basic experimental computational materials science offer an opportunity to consider the dynamics of the processes and materials required for pioneering discoveries leading to the next-generation battery technologies. Chapter 2 gives an insight on new analytical methods and methodologies can offer unique insights into the essential properties of structural, chemical and physical materials, allowing a reasonable design of battery materials with dramatically enhanced efficiency. The chapter also introduces the capabilities of different basic computational and experimental techniques would affect many scientific areas of energy analysis and many others those who are involved in battery research. Chapter 3 focuses on organic batteries – the route towards sustainable electrical energy storage technologies. Organic batteries provide a good path to replacing well-known lithium ion technology in times that disperse mobile devices, in order to meet the demand for lightweight, flexible, secure and sustainable solutions for energy storage. Chapter 4 conceptualizes the data-driven machine learning approaches for advanced battery modeling. Nearly every unit, mobile phone and machine, is powered in our lives by lithium ion batteries. It is a cornerstone of green energies and power versatility. Data-driven machine learning appears to be the most popular solution to advanced battery modeling, since the prices of storage systems are lowered and analytical capabilities are advanced. The number of applications recorded grows at an unprecedented pace as scientists accept the integration of machine learning and statistically-driven architecture into their battery development programs. With the support of an open-source tool and data sharing platform, this new generation of computer science can revolutionize discovery of molecules and materials. Chapter 5 gives an overview of the various work that suggests graphene as promising support for nanoscale materials that react with Li/Na which gives high capacities. Graphene has emerged as a very promising and novel material with exceptional properties such as unique two-dimensional structure, extraordinary electronic, high carrier mobility etc. and potential applications in a wide range of technologies. Due to the scarcity of energy resources and the problem of environmental pollution, it is essential to adopt appropriate ways of developing new energy storage materials to solve the problem. Chapter 6 outlines and summarizes the latest breakthroughs of no-carbon 2D anode materials identified by the density functional theory computations and experiments. Essentially two different approaches have been introduced that consists of identifying suitable 2D no-carbon anode materials which exhibit attractive and suitable characteristics based on the existing 2D materials already synthesised and/or predicted theoretically, and second one relies in designing alternative 2D materials from existing 2D structures through unbiased structure search predictions or through the geometrical, physical, and chemical insight. Chapter 7 introduces MXene-based 2D anode materials in which extensive theoretical and experimental research has demonstrated MXenes as a highly desirable alternative anode for next-generation batteries, including lithium-ion and post-lithium-ion batteries. Due to the fact that nondelaminated 2D-MXenes exhibit a wide surface between the layers for monovalent and multivalent ions storage, which gives a high energy density as well as for conductivity that eventually yields a high power. Especially through the use of non-aqueous electrolytes, which offer a wide range of electrochemical windows, allows for 2D MXene based anode with a high-specific capacity. Chapter 8 tells us about Novel van der Waals (vdW) heterostructures that are perceived as an encouraging next generation metal-ion battery as anode due to their superior theoretical specific capacity, low cost of production and adequate operating potential. Also, introduce the preparation and advantages of the implementation of alkali-metal ions batteries for vdW heterostructures based anode, current strategies that are being used to stabilize the anode of alkali metals and finally provide information about future developments in alkali-metal based batteries for vdW heterostructures anode materials. Chapter 9 discusses the role of polymer electrolytes in lithium rechargeable batteries. Recently, more attention is given to electrolytes, aiming to replace liquid electrolytes in commercial batteries with advanced solid-state electrolytes in order to develop all-solid-state batteries (ASSB). Chapter 10 provides an overview of the importance of hybrid supercapacitors, and a comprehensive summary of research on electrode materials and requirements placed on using composite electrodes for this system. An emphasis is placed on the synergistic effects of the raw material composites on the performance characteristics of supercapacitors. Chapter 11 discusses the future outlook, priority research concerns and directions in next-generation battery technology. The chapter also reveals insights to the advancement of fundamental science and the creation of changing energy storage systems that focuses on modern energy storage architectures, multi-dimensional content, electrochemical systems and better knowledge of interphases and electrolytes.

These technical outlines draw on rich possibilities for the synthesis of complex materials and structures with their engineered functionalities, their proper characterization and the creation of chemicals, and predictive simulations to detect new materials and features before they are made and evaluated. Each contribution gives a profound illustration of the efficiency of a given battery chemistry that is appropriate for a particular application. This is a new direction for electrical technology, which connects materials, chemistry and functionality across several scales and time to build new horizons of production, output and costs. The basic energy storage scientific lines have planned for this revolutionary development. This book offers unprecedented possibilities for next generation energy storage through an exciting, vibrant and efficient scientific agenda. We hope that this fine selection and manuscript compilation would be a helpful resource for AIP readers and will further study into the exciting area of advanced next-generation batteries for various applications.

We would like to express our thanks to Benjamin Johnson & Claire Gordon for the selection and invitation of contributors and publishers as well as for the cooperation of AIP's publishing and development authorities to all of the people who have kindly added their chapters to this series. We thank to the Swedish Research Council (VR grant no. 2016-06014) for providing financial support. In addition to that, we also acknowledge Swedish National Infrastructure for Computing (SNIC) and High-Performance Computing Center North (HPC2N) for providing computational support to perform some exciting research in next-generation battery technologies.

A long standing effort has been devoted for the development of higher energy density electrode materials both for Li and Na-ion batteries. The scientific communities in battery research are trying to improve the energy density of such materials through materials screening by mixing the transition metals or changing the concentration of Li or Na in the compounds. These searches are not only confined in one particular groups or Institutes in a specific country, but it has been spread all over the world. Hence, we feel the urge to have all the relevant information in one review to have a better understanding of the progress in next generation battery materials, has laid the foundation of this Book. Our invited AIP Book will be an attempt to introduce a systematic overview, which will be of great current interest and imminent needs in the next generations materials (cathode, anodes and electrolytes), but also it contributes to a topic which is of general interest to multidisciplinary fields as future generation battery materials are concerned.

The aims of energy and power efficiency must be matched against long life and safety priorities. The overall efficiency of the battery cells is constrained by the fundamental actions of the materials used including active electrode, electrolyte, separators, etc. Furthermore a variety of interrelated processes, some of which involve the instability of the constituent components due to charge/discharge cycles and some also include the formation/reaction of metastable phases, are critical factors for the efficient operation of batteries. This is why a careful clarification of the physical and chemical processes regulating charge/discharge cycling and storage is required for the potential to maintain long-term stability. At first glance, a battery's main performance specifications for multiple applications may look very similar, but each application has different priority requirements. They sometimes disagree and call for unavoidable agreement. The aim of advanced battery research and development is to reach the best equilibrium between the targets, followed by a decision to adopt a balanced system rather than a competitive technology. The developments in the way we store electric resources have the ability, from transport to connectivity to energy supply and internal protection, to change almost any part of society. Next generation energy storage solutions can support improved hardware energy needs and expand essential facilities. This potential vision can only be fulfilled through modern low cost, high capacity, efficient and secure battery and related energy storage methods. This cumulative influence in our everyday lives on the nation's infrastructure and community is also evident—not just on laptop and mobile batteries but also on cars, home protection devices, personal health appliances and a broad variety of consumer items. Some would argue today's batteries don't last long enough, take too long to reload and may be dangerous. Our insufficient realization of the battery feature and malfunction and the renovation of batteries to boost the transition lay at the core of these limitations.

From the experience of our previous contributions towards battery technologies, this would certainly motivate the fact that there is wide range of scientific activities going in interdisciplinary research community (physics, chemistry and materials science) regarding battery research. We therefore have come out with an idea to put everything in a Nutshell book, which could not only give a well-informed Introductions to the beginners in the battery field, but also would manifest a future direction in the battery research for the future generation.

Rajeev Ahuja

Condensed Matter Theory Group, Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120, Uppsala, Sweden

Nabil Khossossi

Condensed Matter Theory Group, Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120, Uppsala, Sweden

Manickam Minakshi

Department of Engineering and Energy, Murdoch University, Perth, Australia

Pritam Kumar Panda

Condensed Matter Theory Group, Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120, Uppsala, Sweden

Philip A. Schneider

Department of Engineering and Energy, Murdoch University, Perth, Australia

Deobrat Singh

Condensed Matter Theory Group, Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120, Uppsala, Sweden

Savitha Thayumanasundaram

Department of Physics and Astronomy, Katholieke Universiteit Leuven, Leuven, Belgium