Preparation, temperature dependent structural, molecular dynamics simulations studies and electrochemical properties of LiFePO{sub 4}

Journal Article · Mon Jun 15 00:00:00 EDT 2015 · Materials Research Bulletin

DOI:https://doi.org/10.1016/J.MATERRESBULL.2015.02.019· OSTI ID:22475789

Reddy, M. V. ^[1]; Adams, S. ^[1]; Chowdari, B. V.R. ^[2]

---

1. Department of Materials Science and Engineering, National University of Singapore, 117576 (Singapore)
2. Department of Physics, National University of Singapore, 117542 (Singapore)

Highlights: • LiFePO{sub 4} compound was prepared by carbothermal reduction method. • In-situ XRD studies were carried out on LiFePO{sub 4} at various temperatures. • Dedicated imperial potentials used to explain the variation of lattice constants. • It exhibited reversible capacity of 140 (±5) mAh g{sup −1}, stable up to 400 cycles. - Abstract: LiFePO{sub 4} was prepared using carbothermal reduction method. In-situ temperature dependent structural studies were carried using X-ray diffraction. Molecular dynamics simulations were conducted for the LiFePO{sub 4} using empirical potentials developed using bond valence approach to investigate the structural variations. Electrochemical behaviour of LiFePO{sub 4} was evaluated using cyclic voltammetry and galvanostatic cycling studies at room temperature. Charge–discharge cycling studies showed a reversible capacities 140 (±5) mAh g{sup −1} at the end of 50th cycle and these capacity values were stable up to 400 cycles and almost nil capacity fade between 50 and 400 cycles, showing excellent capacity retention, low capacity fading. The cyclic voltammetry studies showed a main cathodic and anodic redox peaks at 3.34 and 3.5 V vs. Li, respectively.

• OSTI ID: 22475789
• Journal Information: Materials Research Bulletin, Vol. 66; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0025-5408
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CAPACITY
ELECTROCHEMISTRY
IRON COMPOUNDS
LATTICE PARAMETERS
LITHIUM COMPOUNDS
MOLECULAR DYNAMICS METHOD
PHOSPHATES
REDUCTION
RETENTION
SIMULATION
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE 0273-0400 K
VOLTAMETRY
X-RAY DIFFRACTION