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
N1 - Funding Information:
The authors are grateful to Profs Y. Takeda and N. Imanishi for pertinent discussions on their XPS analyses. This research was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division, Grant # DE-SC0018195. The work in Japan was supported by KAKENHI (23104512 and 18H01708) and grant-in-aid for Japan Society for the Promotion of Science research fellows (16J05234). The simulations were performed at the Center for High Performance Computing of the University of Southern California.
Publisher Copyright:
© 2019, The Author(s).
PY - 2019/12/1
Y1 - 2019/12/1
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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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
M1 - 1828
ER -
