Chemical Reactivity Descriptor for the Oxide-Electrolyte Interface in Li-Ion Batteries

Giordano, Livia; Karayaylali, Pinar; Yu, Yang; Katayama, Yu; Maglia, Filippo; Lux, Simon; Shao-Horn, Yang

doi:10.1021/acs.jpclett.7b01655

Chemical Reactivity Descriptor for the Oxide-Electrolyte Interface in Li-Ion Batteries

Journal Article · Mon Aug 07 00:00:00 EDT 2017 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.7b01655· OSTI ID:1484008

Giordano, Livia ^[1]; Karayaylali, Pinar ^[2]; Yu, Yang ^[3]; Katayama, Yu ^[4]; Maglia, Filippo ^[5]; Lux, Simon ^[5]; ^[6]

Univ. di Milano-Bicocca, Milano (Italy). Dept. of Material Science; Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science & Engineering
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Research Lab. of Electronics; Kyoto Univ. (Japan). Dept. of Energy and Hydrocarbon Chemistry
BMW Group, München (Germany)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering, Dept. of Materials Science & Engineering, and Research Lab. of Electronics

Understanding electrochemical and chemical reactions at the electrode–electrolyte interface is of fundamental importance for the safety and cycle life of Li-ion batteries. Positive electrode materials such as layered transition metal oxides exhibit different degrees of chemical reactivity with commonly used carbonate-based electrolytes. Here we employed density functional theory methods to compare the energetics of four different chemical reactions between ethylene carbonate (EC) and layered (LixMO2) and rocksalt (MO) oxide surfaces. EC dissociation on layered oxides was found energetically more favorable than nucleophilic attack, electrophilic attack, and EC dissociation with oxygen extraction from the oxide surface. In addition, EC dissociation became energetically more favorable on the oxide surfaces with transition metal ions from left to right on the periodic table or by increasing transition metal valence in the oxides, where higher degree of EC dissociation was found as the Fermi level was lowered into the oxide O 2p band.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1484008

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 16 Vol. 8; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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