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.
| Original language | English |
|---|---|
| Number of pages | 1 |
| Journal | Scientific reports |
| Volume | 9 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Feb 12 2019 |
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Rapid and reversible lithiation of doped biogenous iron oxide nanoparticles. / Misawa, Masaaki; Hashimoto, Hideki; Kalia, Rajiv K.; Matsumoto, Syuji; Nakano, Aiichiro; Shimojo, Fuyuki; Takada, Jun; Tiwari, Subodh; Tsuruta, Kenji; Vashishta, Priya.
In: Scientific reports, Vol. 9, No. 1, 12.02.2019.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Rapid and reversible lithiation of doped biogenous iron oxide nanoparticles
AU - Misawa, Masaaki
AU - Hashimoto, Hideki
AU - Kalia, Rajiv K.
AU - Matsumoto, Syuji
AU - Nakano, Aiichiro
AU - Shimojo, Fuyuki
AU - Takada, Jun
AU - Tiwari, Subodh
AU - Tsuruta, Kenji
AU - Vashishta, Priya
PY - 2019/2/12
Y1 - 2019/2/12
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=85061509209&partnerID=8YFLogxK
U2 - 10.1038/s41598-019-38540-8
DO - 10.1038/s41598-019-38540-8
M3 - Article
C2 - 30755700
AN - SCOPUS:85061509209
VL - 9
JO - Scientific Reports
JF - Scientific Reports
SN - 2045-2322
IS - 1
ER -