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)
Description
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.
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) |
Example
The script available here plots the adsortpion energy of Li, F, and H on Au, Pt, Graphite and Graphene
