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Constrained Ab Initio Thermodynamics: Transferring the Concept of Surface Pourbaix Diagrams in Electrocatalysis to Electrode Materials in Lithium‐Ion Batteries
Author(s) -
Exner Kai S.
Publication year - 2017
Publication title -
chemelectrochem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.182
H-Index - 59
ISSN - 2196-0216
DOI - 10.1002/celc.201700754
Subject(s) - pourbaix diagram , electrocatalyst , ab initio , lithium (medication) , density functional theory , anode , materials science , cathode , electrode , thermodynamics , spinel , chemistry , chemical physics , computational chemistry , electrochemistry , metallurgy , physics , medicine , organic chemistry , endocrinology
DFT‐based ab initio Pourbaix diagrams represent a powerful tool to resolve the stable surface structure of an electrocatalyst under different environmental parameters such as the applied electrode potential and pH. Herein, a general approach for anode and cathode materials in lithium‐ion batteries (LIBs) is presented that enables to transfer the concept of surface Pourbaix diagrams from electrocatalysis to electrode materials employed in LIBs. This novel approach is exemplified at the example of the (111) facet for a single‐crystalline spinel lithium titanate (LTO) model electrode by combining constrained thermodynamics and density functional theory calculations.