Adsorption of Li2O2, Na2O2, and NaO2 on TiC(111) Surface for Metal-Air Rechargeable Batteries: A Theoretical Study

Keren Raz; Polina Tereshchuk; Diana Golodnitsky; Amir Natan

doi:10.1021/acs.jpcc.8b01983

Adsorption of Li₂O₂, Na₂O₂, and NaO₂ on TiC(111) Surface for Metal-Air Rechargeable Batteries: A Theoretical Study

Keren Raz, Polina Tereshchuk, Diana Golodnitsky, Amir Natan

Tel Aviv University

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	16473-16480
Number of pages	8
Journal	Journal of Physical chemistry c
Volume	122
Issue number	29
DOIs	https://doi.org/10.1021/acs.jpcc.8b01983
State	Published - 26 Jul 2018

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
General Energy
Surfaces, Coatings and Films
Physical and Theoretical Chemistry

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1021/acs.jpcc.8b01983

Cite this

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title = "Adsorption of Li2O2, Na2O2, and NaO2 on TiC(111) Surface for Metal-Air Rechargeable Batteries: A Theoretical Study",

abstract = "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.",

author = "Keren Raz and Polina Tereshchuk and Diana Golodnitsky and Amir Natan",

note = "Publisher Copyright: {\textcopyright} 2018 American Chemical Society.",

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doi = "10.1021/acs.jpcc.8b01983",

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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

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

M3 - مقالة

SN - 1932-7447

VL - 122

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EP - 16480

JO - Journal of Physical chemistry c

JF - Journal of Physical chemistry c

IS - 29

ER -