P-type doping of lithium peroxide with carbon sheets

Yufeng Zhao; Chunmei Ban; Joongoo Kang; Shriram Santhanagopalan; Gi Heon Kim; Su Huai Wei; Anne C. Dillon

doi:10.1063/1.4733480

P-type doping of lithium peroxide with carbon sheets

Yufeng Zhao
, Chunmei Ban
, Joongoo Kang
, Shriram Santhanagopalan
, Gi Heon Kim
, Su Huai Wei
, Anne C. Dillon

Department of Physics and Chemistry

National Renewable Energy Laboratory

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

21 Scopus citations

Abstract

The interaction of lithium peroxide (Li ₂O ₂) with carbon electrodes in Li-air batteries is studied with model systems of graphene-intercalated Li ₂O ₂, using density functional theory (DFT) methods. Although both the Li ₂O ₂ bulk and its stoichiometric surface structures (without single O atoms) are insulating, the incorporation of graphene sheets into the Li ₂O ₂ introduces hole states in the oxygen orbitals due to the electron transfer from the anti-bonding O ₂ orbitals to the graphene sheets. This indicates that carbon sheets not only provide conducting channels by themselves, but they also open new channels in Li ₂O ₂.

Original language	English
Article number	023903
Journal	Applied Physics Letters
Volume	101
Issue number	2
DOIs	https://doi.org/10.1063/1.4733480
State	Published - 9 Jul 2012

Bibliographical note

Funding Information:
This work was funded by the U.S. Department of Energy under Contract No. DE-AC36-08GO28308 through the Vehicle Technologies Program of DOE’s Office of Energy Efficiency and Renewable Energy Office and the NREL’s Laboratory Directed Research and Development Program. Y.Z. would like to thank D. Siegel and F. Tian for their kindness in proving the coordinates of the LiO surface structures. 2 2

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title = "P-type doping of lithium peroxide with carbon sheets",

abstract = "The interaction of lithium peroxide (Li 2O 2) with carbon electrodes in Li-air batteries is studied with model systems of graphene-intercalated Li 2O 2, using density functional theory (DFT) methods. Although both the Li 2O 2 bulk and its stoichiometric surface structures (without single O atoms) are insulating, the incorporation of graphene sheets into the Li 2O 2 introduces hole states in the oxygen orbitals due to the electron transfer from the anti-bonding O 2 orbitals to the graphene sheets. This indicates that carbon sheets not only provide conducting channels by themselves, but they also open new channels in Li 2O 2.",

author = "Yufeng Zhao and Chunmei Ban and Joongoo Kang and Shriram Santhanagopalan and Kim, \{Gi Heon\} and Wei, \{Su Huai\} and Dillon, \{Anne C.\}",

note = "Funding Information: This work was funded by the U.S. Department of Energy under Contract No. DE-AC36-08GO28308 through the Vehicle Technologies Program of DOE{\textquoteright}s Office of Energy Efficiency and Renewable Energy Office and the NREL{\textquoteright}s Laboratory Directed Research and Development Program. Y.Z. would like to thank D. Siegel and F. Tian for their kindness in proving the coordinates of the LiO surface structures. 2 2",

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doi = "10.1063/1.4733480",

language = "English",

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T1 - P-type doping of lithium peroxide with carbon sheets

AU - Zhao, Yufeng

AU - Ban, Chunmei

AU - Kang, Joongoo

AU - Santhanagopalan, Shriram

AU - Kim, Gi Heon

AU - Wei, Su Huai

AU - Dillon, Anne C.

N1 - Funding Information: This work was funded by the U.S. Department of Energy under Contract No. DE-AC36-08GO28308 through the Vehicle Technologies Program of DOE’s Office of Energy Efficiency and Renewable Energy Office and the NREL’s Laboratory Directed Research and Development Program. Y.Z. would like to thank D. Siegel and F. Tian for their kindness in proving the coordinates of the LiO surface structures. 2 2

PY - 2012/7/9

Y1 - 2012/7/9

N2 - The interaction of lithium peroxide (Li 2O 2) with carbon electrodes in Li-air batteries is studied with model systems of graphene-intercalated Li 2O 2, using density functional theory (DFT) methods. Although both the Li 2O 2 bulk and its stoichiometric surface structures (without single O atoms) are insulating, the incorporation of graphene sheets into the Li 2O 2 introduces hole states in the oxygen orbitals due to the electron transfer from the anti-bonding O 2 orbitals to the graphene sheets. This indicates that carbon sheets not only provide conducting channels by themselves, but they also open new channels in Li 2O 2.

AB - The interaction of lithium peroxide (Li 2O 2) with carbon electrodes in Li-air batteries is studied with model systems of graphene-intercalated Li 2O 2, using density functional theory (DFT) methods. Although both the Li 2O 2 bulk and its stoichiometric surface structures (without single O atoms) are insulating, the incorporation of graphene sheets into the Li 2O 2 introduces hole states in the oxygen orbitals due to the electron transfer from the anti-bonding O 2 orbitals to the graphene sheets. This indicates that carbon sheets not only provide conducting channels by themselves, but they also open new channels in Li 2O 2.

UR - https://www.scopus.com/pages/publications/84863973984

U2 - 10.1063/1.4733480

DO - 10.1063/1.4733480

M3 - Article

AN - SCOPUS:84863973984

SN - 0003-6951

VL - 101

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 2

M1 - 023903

ER -

P-type doping of lithium peroxide with carbon sheets

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