Computational studies of interfacial reactions at anode materials: Initial stages of the solid-electrolyte-interphase layer formation

G. Ramos-Sanchez, F. A. Soto, J. M. Martinez De La Hoz, Z. Liu, P. P. Mukherjee, F. El-Mellouhi, J. M. Seminario, P. B. Balbuena

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


Understanding interfacial phenomena such as ion and electron transport at dynamic interfaces is crucial for revolutionizing the development of materials and devices for energy-related applications. Moreover, advances in this field would enhance the progress of related electrochemical interfacial problems in biology, medicine, electronics, and photonics, among others. Although significant progress is taking place through in situ experimentation, modeling has emerged as the ideal complement to investigate details at the electronic and atomistic levels, which are more difficult or impossible to be captured with current experimental techniques. Among the most important interfacial phenomena, side reactions occurring at the surface of the negative electrodes of Li-ion batteries, due to the electrochemical instability of the electrolyte, result in the formation of a solid-electrolyte interphase layer (SEI). In this work, we briefly review the main mechanisms associated with SEI reduction reactions of aprotic organic solvents studied by quantum mechanical methods. We then report the results of a Kinetic Monte Carlo method to understand the initial stages of SEI growth.

Original languageEnglish (US)
Article number031002
JournalJournal of Electrochemical Energy Conversion and Storage
Issue number3
StatePublished - Aug 2016

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Energy Engineering and Power Technology
  • Mechanics of Materials
  • Mechanical Engineering

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