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

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.
Authors:
 [1] ;  [2] ; ; ;  [3] ; ;  [1] ;  [1] ;  [4]
  1. Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Sendai 980-8577 (Japan)
  2. (AIST), AIST Tsukuba Central 2, 1-1-1 Umezono, Tsukuba 305-8568 (Japan)
  3. Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 2, 1-1-1 Umezono, Tsukuba 305-8568 (Japan)
  4. (Japan)
Publication Date:
OSTI Identifier:
22217974
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 103; Journal Issue: 13; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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