Electrocatalytic transformation of HF impurity to H 2 and LiF in lithium-ion batteries

Dusan Strmcnik, Ivano E Castelli, Justin G Connell, Dominik Haering, Milena Zorko, Pedro Martins, Pietro P Lopes, Bostjan Genorio, Thomas Østergaard, Hubert A Gasteiger, Filippo Maglia, Byron K Antonopoulos, Vojislav R Stamenkovic, Jan Rossmeisl, Nenad M Markovic     

Nature Catalysis 1, 255 (2018)


We combine experiments and theory to understand the formation of H2 gas and LiF in the SEI layer of Li-ion batteries. The ASE database linked here contains all the investigated structures in ASE format.

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Key-value pairs

Each subproject has its own key-value pairs
subproject description key value pairs
references Incluldes the reference states adsorbate (Li, F2, H2)
EvsPotential Phase diagrams of Li in LP57 on different single crystals efermi, structureid, nLi (number of Li atoms), wfbot (back side work function), wftop (front side work function), metal (Au, Pt, Ir, Cu)
LiF_reactionpath Reaction path for the formation of H2 and LiF efermi, coordinate (LiHF, Li-HF, Li-H-F, Li-LiF-H), wftop, wfbot
adsorbates Correlation of the adsorption energy of Li, F, H on Au, Pt, graphite and graphene on Pt (Gr-Pt) efermi, wfbot, metal (Au, Pt, GR-Pt, Graphite), wftop, adsorbate (Li,F,H,clean)
phase_diagram AIMD for the phase diagram of Li in LP57 on Au111 nLi_s (number of Li atoms on the surface - 0,1,2,3), nLi_e (number of Li atoms in the electrolyte - 0,1,2,3,), wftop, wfbot, label (name of the configuration), etot (total energy), nLi (total number of Li atoms)


The script available here plots the adsortpion energy of Li, F, and H on Au, Pt, Graphite and Graphene

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