Journal Article


Colm O'Dwyer
Mahesh Datt Bhatt


Computer Science

recent progress understand surface chemistry carbonate based electrolytes nonaqueous liquid electrolytes materials cathode materials electrical vehicles future research directions electronic devices ab initio calculations thin film electrode portable devices electrical energy storage rechargeable lithium batteries theoretical x ray absorption density functional theory new materials

Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes. (2015)

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.
Collections Ireland -> University College Cork -> Applied Nanoscience Group - Journal Articles
Ireland -> University College Cork -> PubMed
Ireland -> University College Cork -> College of Science, Engineering and Food Science
Ireland -> University College Cork -> Tyndall National Institute
Ireland -> University College Cork -> Applied Nanoscience Group
Ireland -> University College Cork -> Micro-Nanoelectronics Centre
Ireland -> University College Cork -> Tyndall National Institute - Journal Articles
Ireland -> University College Cork -> Chemistry
Ireland -> University College Cork -> Chemistry - Journal Articles
Ireland -> University College Cork -> Research Institutes and Centres

Full list of authors on original publication

Colm O'Dwyer, Mahesh Datt Bhatt

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Colm O'Dwyer
University College Cork
Total Publications: 121