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Issue 25, 2020
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Dissociation of (Li2O2)0,+ on graphene and boron-doped graphene: insights from first-principles calculations

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Abstract

Reducing charge overpotential is of great significance to enhance the efficiency and cyclability of Li–O2 batteries. Here, a dramatically reduced charge overpotential via boron-doped graphene as a catalytic substrate is successfully predicted. By first-principles calculations, from the perspective of reaction thermodynamics and kinetics, the results show that the electrochemical oxidation of the Li2O2+ cation is easier than the chemical oxidation of the neutral Li2O2 molecule, and the oxidation of (Li2O2)0,+ is facilitated by boron-doping in pristine graphene. More importantly, the results reveal the oxidation mechanism of (Li2O2)0,+: two-step dissociation with the LiO2 molecule as a reactive intermediate has advantages over one-step dissociation; the rate-determining step for the dissociation of (Li2O2+)G is the oxygen evolution process, while the lithium removal process is the rate-determining step for the dissociation of (Li2O20)G, (Li2O20)BG, and (Li2O2+)BG.

Graphical abstract: Dissociation of (Li2O2)0,+ on graphene and boron-doped graphene: insights from first-principles calculations

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Article information


Submitted
13 May 2020
Accepted
04 Jun 2020
First published
05 Jun 2020

Phys. Chem. Chem. Phys., 2020,22, 14216-14224
Article type
Paper

Dissociation of (Li2O2)0,+ on graphene and boron-doped graphene: insights from first-principles calculations

B. Hou, X. Lei, S. Zhong, B. Sun and C. Ouyang, Phys. Chem. Chem. Phys., 2020, 22, 14216
DOI: 10.1039/D0CP02597F

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