Journal article
Authors list: Exner, Kai S.
Publication year: 2017
Pages: 3231-3237
Journal: ChemElectroChem
Volume number: 4
Issue number: 12
ISSN: 2196-0216
DOI Link: https://doi.org/10.1002/celc.201700754
Publisher: 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.
Citation Styles
Harvard Citation style: 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 Citation style: 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
Keywords
ab initio thermodynamics; ANODE MATERIALS; ATOMISTIC STRUCTURE; INSERTION; MOLECULAR-DYNAMICS; OXYGEN REDUCTION; Pourbaix diagram; stability diagram
