TY  - JOUR
AU  - Fehse, Marcus
AU  - Ben Yahia, Mouna
AU  - Monconduit, Laure
AU  - Lemoigno, Frédéric
AU  - Doublet, Marie-Liesse
AU  - Fischer, Florent
AU  - Tessier, Cécile
AU  - Stievano, Lorenzo
TI  - New Insights on the Reversible Lithiation Mechanism of TiO<sub>2</sub>(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations
JO  - The journal of physical chemistry  / C
VL  - 118
IS  - 47
SN  - 1932-7455
CY  - Washington, DC
PB  - Soc.
M1  - PUBDB-2014-04253
SP  - 27210–27218
PY  - 2014
N1  - (c) American Chemical Society
AB  - Operando X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD) measurements provide new insights on the mechanism of lithium insertion into TiO<sub>2</sub>(B). The investigation of the evolution of electronic, long-range, and local structure during electrochemical cycling indicates a purely monophasic insertion mechanism upon lithium insertion, while global and local structure are only slightly modified. While XRD reflects an anisotropic lattice expansion, EXAFS reveals a wide distribution of Ti–O bond length, in line with the presence of two distinct distorted octahedral Ti environments, in agreement with previous DFT calculations. Upon lithium insertion, these Ti–O coordination shells undergo significant modifications which are enhanced once the insertion of 0.4 Li is exceeded, connoting a two regime process that is in good agreement with the electrochemical signature of this material. DFT calculations and local chemical bond analyses were coupled with experimental results, thus providing additional insights into the structural response of TiO<sub>2</sub>(B) upon lithiation.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000345722400004
DO  - DOI:10.1021/jp507574e
UR  - https://bib-pubdb1.desy.de/record/192711
ER  -