Density Functional Theory for Battery Materials

Batteries are the most widely used energy storage devices, and the lithium‐ion battery is the most heavily commercialized and most widely used battery type in the industry. However, the current rapid development of society requires a major advancement in battery materials to achieve high capacity, long life cycle, low cost, and reliable safety. Therefore, many new efficient energy storage materials and battery systems are being developed and explored, and their working mechanisms must be clearly understood before industrial application. In recent years, density functional theory (DFT) has been employed in the energy storage field and has made significant contributions to the understanding of electrochemical…

• WU
  Wuhan University
• WU
  Wuhan University of Technology