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 Repjournal_title
Scientific reportsauthors
Misawa M,Hashimoto H,Kalia RK,Matsumoto S,Nakano A,Shimojo F,Takada J,Tiwari S,Tsuruta K,Vashishta Pdoi
10.1038/s41598-019-38540-8subject
Has Abstractpub_date
2019-02-12 00:00:00pages
1828issue
1issn
2045-2322pii
10.1038/s41598-019-38540-8journal_volume
9pub_type
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