Rapid and reversible lithiation of doped biogenous iron oxide nanoparticles

Masaaki Misawa, Hideki Hashimoto, Rajiv K. Kalia, Syuji Matsumoto, Aiichiro Nakano, Fuyuki Shimojo, Jun Takada, Subodh Tiwari, Kenji Tsuruta, Priya Vashishta

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


Certain bacteria produce iron oxide material assembled with nanoparticles (NPs) that are doped with silicon (Fe:Si ~ 3:1) in ambient environment. Such biogenous iron oxides (BIOX) proved to be an excellent electrode material for lithium-ion batteries, but underlying atomistic mechanisms remain elusive. Here, quantum molecular dynamics simulations, combined with biomimetic synthesis and characterization, show rapid charging and discharging of NP within 100 fs, with associated surface lithiation and delithiation, respectively. The rapid electric response of NP is due to the large fraction of surface atoms. Furthermore, this study reveals an essential role of Si-doping, which reduces the strength of Li-O bonds, thereby achieving more gentle and reversible lithiation culminating in enhanced cyclability of batteries. Combined with recent developments in bio-doping technologies, such fundamental understanding may lead to energy-efficient and environment-friendly synthesis of a wide variety of doped BIOX materials with customized properties.

Original languageEnglish
Article number1828
JournalScientific reports
Issue number1
Publication statusPublished - Dec 1 2019

ASJC Scopus subject areas

  • General


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