Rapid and reversible lithiation of doped biogenous iron oxide nanoparticles.

Abstract:

: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.

journal_name

Sci Rep

journal_title

Scientific reports

authors

Misawa M,Hashimoto H,Kalia RK,Matsumoto S,Nakano A,Shimojo F,Takada J,Tiwari S,Tsuruta K,Vashishta P

doi

10.1038/s41598-019-38540-8

subject

Has Abstract

pub_date

2019-02-12 00:00:00

pages

1828

issue

1

issn

2045-2322

pii

10.1038/s41598-019-38540-8

journal_volume

9

pub_type

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