Abstract
There is an increasing worldwide demand for high energy density batteries. In recent years, rechargeable Li-ion batteries have become important power sources, and their performance gains are driving the adoption of electrical vehicles (EV) as viable alternatives to combustion engines. The exploration of new Li-ion battery materials is an important focus of materials scientists and computational physicists and chemists throughout the world. The practical applications of Li-ion batteries and emerging alternatives may not be limited to portable electronic devices and circumventing hurdles that include range anxiety and safety among others, to their widespread adoption in EV applications in the future requires new electrode materials and a fuller understanding of how the materials and the electrolyte chemistries behave. Since this field is advancing rapidly and attracting an increasing number of researchers, it is crucial to summarise the current progress and the key scientific challenges related to Li-ion batteries from theoretical point of view. Computational prediction of ideal compounds is the focus of several large consortia, and a leading methodology in designing materials and electrolytes optimized for function, including those for Li-ion batteries. In this Perspective, we review the key aspects of Li-ion batteries from theoretical perspectives: the working principles of Li-ion batteries, the cathodes, anodes, and electrolyte solutions that are the current state of the art, and future research directions for advanced Li-ion batteries based on computational materials and electrolyte design.
Highlights
Due to burning of fossil fuels and biomass, the unusual climate change effects such as global warming, are being exacerbatedMahesh Datt Bhatt received his MSc Degree in Physics (1997)from Tribhuvan University (Nepal) and PhD degree in Engineering (2010) from University of Tsukuba (Japan)
These discussions represent the current understanding of existing Li-ion batteries, and in parallel with many informative reviews on experimental findings,[16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48] this review concentrates on density functional theory and related methods used to develop a fundamental understanding of electrode reaction mechanisms, which are imperative in gaining critical insights into the rational design of active materials used in Li-ion batteries
DFT calculations could provide the following information about Li-ion battery cathode materials: (i) rate capacity can be known by calculating Li diffusion pathways and corresponding activation energies, (ii) the reaction mechanism can interpreted by calculating the phase diagrams and lithiated/ delithiated voltage profiles, and (iii) cyclability can be predicted by calculating structural stability before and after Li intercalation
Summary
Due to burning of fossil fuels and biomass, the unusual climate change effects such as global warming, are being exacerbated. The optimization of surface and interface structure, and the regulation of electrochemical reactions within Li-ion systems may pave the way for improved (i) capacity, and energy and power density, (ii) reactivity, reversibility, and structural stability during charge– discharge cycles, (iii) ionic diffusion and electronic transfer at high charge–discharge rate, and (iv) lower cost, increased safety and environmental compatibility. Metal chalcogenides (e.g., TiS and MoS2) and manganese or vanadium oxides have been investigated as the cathode and metallic Li or graphite as the anode, and led to the initial successes for rechargeable Li-ion batteries.[16] The introduction of high-capacity lithium-storage materials such as Sn/Si/Ge alloys and transition metal oxides has fostered the development of high-energy batteries.[17] Recently, considerable interest has been directed to polyanion-based compounds (LiFePO4 in particular), which potentially allows for lower cost and high safety. These discussions represent the current understanding of existing Li-ion batteries, and in parallel with many informative reviews on experimental findings,[16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48] this review concentrates on density functional theory and related methods used to develop a fundamental understanding of electrode reaction mechanisms, which are imperative in gaining critical insights into the rational design of active materials used in Li-ion batteries
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