TY - JOUR
T1 - Adsorption of Li2O2, Na2O2, and NaO2 on TiC(111) Surface for Metal-Air Rechargeable Batteries
T2 - A Theoretical Study
AU - Raz, Keren
AU - Tereshchuk, Polina
AU - Golodnitsky, Diana
AU - Natan, Amir
N1 - Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/7/26
Y1 - 2018/7/26
N2 - We analyze, with density functional theory calculations, the adsorption energies of Li2O2, Na2O2, and NaO2 on clean and oxygen-passivated TiC (111) surfaces. We show that after deposition of two molecular layers of alkali metal oxides, the initial state of the TiC surface becomes unimportant for the adsorption energy and that all adsorption energies approach their native crystal values. The structure of the adsorbed molecular layers is analyzed and compared with their native oxide crystal structure. Finally, we discuss the similarities and differences of Li peroxide and Na oxides adsorption at the electrode surface.
AB - We analyze, with density functional theory calculations, the adsorption energies of Li2O2, Na2O2, and NaO2 on clean and oxygen-passivated TiC (111) surfaces. We show that after deposition of two molecular layers of alkali metal oxides, the initial state of the TiC surface becomes unimportant for the adsorption energy and that all adsorption energies approach their native crystal values. The structure of the adsorbed molecular layers is analyzed and compared with their native oxide crystal structure. Finally, we discuss the similarities and differences of Li peroxide and Na oxides adsorption at the electrode surface.
UR - http://www.scopus.com/inward/record.url?scp=85049611282&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.8b01983
DO - 10.1021/acs.jpcc.8b01983
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AN - SCOPUS:85049611282
SN - 1932-7447
VL - 122
SP - 16473
EP - 16480
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 29
ER -