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^*

^*Corresponding author for this work

Tel Aviv University

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

15 Scopus citations

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

Funding

Funders	Funder number
Fuel Choice Initiative
Prime Minister Office of ISRAEL
Council for Higher Education
Planning and Budgeting Committee of the Council for Higher Education of Israel
Israel National Research Center for Electrochemical Propulsion

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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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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.",

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AU - Golodnitsky, Diana

AU - Natan, Amir

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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.

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