Constrained Ab Initio Thermodynamics: Transferring the Concept of Surface Pourbaix Diagrams in Electrocatalysis to Electrode Materials in Lithium-Ion Batteries

Erstveröffentlichung
2017
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Wissenschaftlicher Artikel


Authors
Exner, Kai S.
Faculties
Fakultät für Naturwissenschaften
Institutions
Institut für Elektrochemie
Published in
ChemElectroChem ; 4 (2017), 12. - S. 3231-3237. - ISSN 2196-0216
Link to publication
https://dx.doi.org/10.1002/celc.201700754
Funding information
Alexander von Humboldt-Stiftung
Keywords
ab initio thermodynamics; lithium-ion batteries; Pourbaix diagram; stability diagram; density functional theory; chlorine evolution reaction; total-energy calculations; wave basis-set; atomistic structure; molecular-dynamics; oxygen reduction; anode materials; volcano plots; li4ti5o12; spinel
Dewey Decimal Group
DDC 540 / Chemistry & allied sciences
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