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      In situ high-energy synchrotron X-ray diffraction studies and first principles modeling of α-MnO2 electrodes in Li–O2 and Li-ion coin cells

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          Abstract

          In situ synchrotron diffraction and first principles modeling shows structural changes in α-MnO 2 during cycling in Li–O 2 battery cells, as lithium and oxygen are incorporated into and removed from tunnels in the structure.

          Abstract

          Despite their technological challenges, non-aqueous rechargeable lithium–oxygen cells offer extremely high theoretical energy densities and are therefore attracting much attention in a rapidly emerging area of electrochemical research. Early results have suggested that, among the transition metal oxides, alpha manganese dioxide (α-MnO 2) appears to offer electrocatalytic properties that can enhance the electrochemical properties of Li–O 2 cells, particularly during the early cycles. In this study, we have investigated the hybrid Li-ion/Li–O 2 character of α-MnO 2 electrodes in Li–O 2 coin cells by in situ high-energy synchrotron X-ray diffraction, and compared the results with conventional Li/α-MnO 2 coin cells assembled under argon. Complementary first principles density functional theory calculations have been used to shed light on competing lithium insertion and lithium and oxygen insertion reactions within the α-MnO 2 tunnel structure during discharge, relative to lithium peroxide or lithium oxide formation.

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            From ultrasoft pseudopotentials to the projector augmented-wave method

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              Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study

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                Author and article information

                Affiliations
                [1 ]Chemical Sciences and Engineering Division
                [2 ]Argonne National Laboratory
                [3 ]Argonne
                [4 ]USA
                [5 ]X-ray Science Division
                [6 ]Advanced Photon Source
                [7 ]Center for Nanoscale Materials
                Journal
                JMCAET
                Journal of Materials Chemistry A
                J. Mater. Chem. A
                Royal Society of Chemistry (RSC)
                2050-7488
                2050-7496
                2015
                2015
                : 3
                : 14
                : 7389-7398
                10.1039/C4TA06633B
                © 2015
                Product
                Self URI (article page): http://xlink.rsc.org/?DOI=C4TA06633B

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