Journalartikel
Autorenliste: Exner, Kai S.
Jahr der Veröffentlichung: 2017
Seiten: 3231-3237
Zeitschrift: ChemElectroChem
Bandnummer: 4
Heftnummer: 12
ISSN: 2196-0216
DOI Link: https://doi.org/10.1002/celc.201700754
Verlag: Wiley
Abstract:
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.
Zitierstile
Harvard-Zitierstil: Exner, K. (2017) Constrained Ab Initio Thermodynamics: Transferring the Concept of Surface Pourbaix Diagrams in Electrocatalysis to Electrode Materials in Lithium-Ion Batteries, ChemElectroChem, 4(12), pp. 3231-3237. https://doi.org/10.1002/celc.201700754
APA-Zitierstil: Exner, K. (2017). Constrained Ab Initio Thermodynamics: Transferring the Concept of Surface Pourbaix Diagrams in Electrocatalysis to Electrode Materials in Lithium-Ion Batteries. ChemElectroChem. 4(12), 3231-3237. https://doi.org/10.1002/celc.201700754
Schlagwörter
ab initio thermodynamics; ANODE MATERIALS; ATOMISTIC STRUCTURE; INSERTION; MOLECULAR-DYNAMICS; OXYGEN REDUCTION; Pourbaix diagram; stability diagram
