Biased interface between solid ion conductor LiBH{sub 4} and lithium metal: A first principles molecular dynamics study

Journal Article · Mon Sep 23 00:00:00 EDT 2013 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4823503· OSTI ID:22217974

Ikeshoji, Tamio ^[1]; Ando, Yasunobu; Otani, Minoru; Tsuchida, Eiji ^[2]; Takagi, Shigeyuki; Matsuo, Motoaki ^[1]; Orimo, Shin-ichi ^[1]

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1. Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Sendai 980-8577 (Japan)
2. Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 2, 1-1-1 Umezono, Tsukuba 305-8568 (Japan)

We use first-principles molecular dynamics to study the electrochemical solid-solid interface between lithium metal and lithium electrolyte LiBH{sub 4}. An external bias is applied by using an effective screening medium. We observe large polarization in the LiBH{sub 4}, because the lithium cations in LiBH{sub 4} are shifted more on one side of the double-well potential of Li{sup +}. This results in a large potential drop in the interface region and a large double-layer capacity corresponding to ca. 70 μF/cm{sup 2}. H-coordination to the Li atoms plays an important role in the charge-transfer reaction and ion transfer.

• OSTI ID: 22217974
• Journal Information: Applied Physics Letters, Vol. 103, Issue 13; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CATIONS
CHARGE EXCHANGE
ELECTROCHEMISTRY
INTERFACES
IONIC CONDUCTIVITY
LITHIUM
LITHIUM COMPOUNDS
LITHIUM IONS
MOLECULAR DYNAMICS METHOD
POLARIZATION
POTENTIALS
SOLID ELECTROLYTES
SOLIDS
SURFACES
TRANSFER REACTIONS