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    Lithium Peroxide Surfaces Are Metallic, While Lithium Oxide Surfaces Are Not
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    ‡ § ∥ †Department of Physics, ‡Mechanical Engineering Department, §Applied Physics Program, and ∥Michigan Energy Institute, University of Michigan, Ann Arbor, Michigan 48109-2125, United States
    [email protected]
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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 2012, 134, 2, 1093–1103
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    https://doi.org/10.1021/ja208944x
    Published December 8, 2011
    Copyright © 2011 American Chemical Society
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    Abstract

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    The thermodynamic stability and electronic structure of 40 surfaces of lithium peroxide (Li2O2) and lithium oxide (Li2O) were characterized using first-principles calculations. As these compounds constitute potential discharge products in Li–oxygen batteries, their surface properties are expected to play a key role in understanding electrochemical behavior in these systems. Stable surfaces were identified by comparing 23 distinct Li2O2 surfaces and 17 unique Li2O surfaces; crystallite areal fractions were determined through application of the Wulff construction. Accounting for the oxygen overbinding error in density functional theory results in the identification of several new Li2O2 oxygen-rich {0001} and {11̅00} terminations that are more stable than those previously reported. Although oxygen-rich facets predominate in Li2O2, in Li2O stoichiometric surfaces are preferred, consistent with prior studies. Surprisingly, surface-state analyses reveal that the stable surfaces of Li2O2 are half-metallic, despite the fact that Li2O2 is a bulk insulator. Surface oxygens in these facets are ferromagnetic with magnetic moments ranging from 0.2 to 0.5 μB. In contrast, the stable surfaces of Li2O are insulating and nonmagnetic. The distinct surface properties of these compounds may explain observations of electrochemical reversibility for systems in which Li2O2 is the discharge product and the irreversibility of systems that discharge to Li2O. Moreover, the presence of conductive surface pathways in Li2O2 could offset capacity limitations expected to arise from limited electron transport through the bulk.

    Copyright © 2011 American Chemical Society

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    Sensitivity of the results with respect to O2 overbinding correction, electronic structure of half-metallic surface states, and ball and stick figures for all surface structures examined in this study. This material is available free of charge via the Internet at http://pubs.acs.org.

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    74. Vincent Giordani, Dylan Tozier, Hongjin Tan, Colin M. Burke, Betar M. Gallant, Jasim Uddin, Julia R. Greer, Bryan D. McCloskey, Gregory V. Chase, and Dan Addison . A Molten Salt Lithium–Oxygen Battery. Journal of the American Chemical Society 2016, 138 (8) , 2656-2663. https://doi.org/10.1021/jacs.5b11744
    75. Dipan Kundu, Robert Black, Brian Adams, and Linda F. Nazar . A Highly Active Low Voltage Redox Mediator for Enhanced Rechargeability of Lithium–Oxygen Batteries. ACS Central Science 2015, 1 (9) , 510-515. https://doi.org/10.1021/acscentsci.5b00267
    76. Zhenyu Wang, Xin Chen, Yonghong Cheng, and Chunming Niu . Adsorption and Deposition of Li2O2 on the Pristine and Oxidized TiC Surface by First-principles Calculation. The Journal of Physical Chemistry C 2015, 119 (46) , 25684-25695. https://doi.org/10.1021/acs.jpcc.5b06492
    77. Jakub Staszak-Jirkovský, Ram Subbaraman, Dusan Strmcnik, Katharine L. Harrison, Charles E. Diesendruck, Rajeev Assary, Otakar Frank, Lukáš Kobr, Gustav K. H. Wiberg, Bostjan Genorio, Justin G. Connell, Pietro P. Lopes, Vojislav R. Stamenkovic, Larry Curtiss, Jeffrey S. Moore, Kevin R. Zavadil, and Nenad M. Markovic . Water as a Promoter and Catalyst for Dioxygen Electrochemistry in Aqueous and Organic Media. ACS Catalysis 2015, 5 (11) , 6600-6607. https://doi.org/10.1021/acscatal.5b01779
    78. Jinzhen Zhu, Fan Wang, Beizhou Wang, Youwei Wang, Jianjun Liu, Wenqing Zhang, and Zhaoyin Wen . Surface Acidity as Descriptor of Catalytic Activity for Oxygen Evolution Reaction in Li-O2 Battery. Journal of the American Chemical Society 2015, 137 (42) , 13572-13579. https://doi.org/10.1021/jacs.5b07792
    79. Mara Olivares-Marín, Andrea Sorrentino, Rung-Chuan Lee, Eva Pereiro, Nae-Lih Wu, and Dino Tonti . Spatial Distributions of Discharged Products of Lithium–Oxygen Batteries Revealed by Synchrotron X-ray Transmission Microscopy. Nano Letters 2015, 15 (10) , 6932-6938. https://doi.org/10.1021/acs.nanolett.5b02862
    80. Sampson Lau and Lynden A. Archer . Nucleation and Growth of Lithium Peroxide in the Li–O2 Battery. Nano Letters 2015, 15 (9) , 5995-6002. https://doi.org/10.1021/acs.nanolett.5b02149
    81. Rune Christensen, Jens S. Hummelshøj, Heine A. Hansen, and Tejs Vegge . Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations. The Journal of Physical Chemistry C 2015, 119 (31) , 17596-17601. https://doi.org/10.1021/acs.jpcc.5b05968
    82. Nagore Ortiz-Vitoriano, Thomas P. Batcho, David G. Kwabi, Binghong Han, Nir Pour, Koffi Pierre Claver Yao, Carl V. Thompson, and Yang Shao-Horn . Rate-Dependent Nucleation and Growth of NaO2 in Na–O2 Batteries. The Journal of Physical Chemistry Letters 2015, 6 (13) , 2636-2643. https://doi.org/10.1021/acs.jpclett.5b00919
    83. Yu Jing and Zhen Zhou . Computational Insights into Oxygen Reduction Reaction and Initial Li2O2 Nucleation on Pristine and N-Doped Graphene in Li–O2 Batteries. ACS Catalysis 2015, 5 (7) , 4309-4317. https://doi.org/10.1021/acscatal.5b00332
    84. Sheng Yang and Donald J. Siegel . Intrinsic Conductivity in Sodium–Air Battery Discharge Phases: Sodium Superoxide vs Sodium Peroxide. Chemistry of Materials 2015, 27 (11) , 3852-3860. https://doi.org/10.1021/acs.chemmater.5b00285
    85. Oier Arcelus, Chunmei Li, Teófilo Rojo, and Javier Carrasco . Electronic Structure of Sodium Superoxide Bulk, (100) Surface, and Clusters using Hybrid Density Functional: Relevance for Na–O2 Batteries. The Journal of Physical Chemistry Letters 2015, 6 (11) , 2027-2031. https://doi.org/10.1021/acs.jpclett.5b00814
    86. Marshall A. Schroeder, Nitin Kumar, Alexander J. Pearse, Chanyuan Liu, Sang Bok Lee, Gary W. Rubloff, Kevin Leung, and Malachi Noked . DMSO–Li2O2 Interface in the Rechargeable Li–O2 Battery Cathode: Theoretical and Experimental Perspectives on Stability. ACS Applied Materials & Interfaces 2015, 7 (21) , 11402-11411. https://doi.org/10.1021/acsami.5b01969
    87. Yongping Zheng, Kyeongse Song, Jaepyeong Jung, Chenzhe Li, Yoon-Uk Heo, Min-Sik Park, Maenghyo Cho, Yong-Mook Kang, and Kyeongjae Cho . Critical Descriptor for the Rational Design of Oxide-Based Catalysts in Rechargeable Li–O2 Batteries: Surface Oxygen Density. Chemistry of Materials 2015, 27 (9) , 3243-3249. https://doi.org/10.1021/acs.chemmater.5b00056
    88. Nitin Kumar, Maxwell D. Radin, Brandon C. Wood, Tadashi Ogitsu, and Donald J. Siegel . Surface-Mediated Solvent Decomposition in Li–Air Batteries: Impact of Peroxide and Superoxide Surface Terminations. The Journal of Physical Chemistry C 2015, 119 (17) , 9050-9060. https://doi.org/10.1021/acs.jpcc.5b00256
    89. Lucas D. Griffith, Alice E.S. Sleightholme, John F. Mansfield, Donald J. Siegel, and Charles W. Monroe . Correlating Li/O2 Cell Capacity and Product Morphology with Discharge Current. ACS Applied Materials & Interfaces 2015, 7 (14) , 7670-7678. https://doi.org/10.1021/acsami.5b00574
    90. Rui Gao, Jinzhen Zhu, Xiaoling Xiao, Zhongbo Hu, Jianjun Liu, and Xiangfeng Liu . Facet-Dependent Electrocatalytic Performance of Co3O4 for Rechargeable Li–O2 Battery. The Journal of Physical Chemistry C 2015, 119 (9) , 4516-4523. https://doi.org/10.1021/jp511363p
    91. Haesun Park, Hyun Seung Koh, and Donald J. Siegel . First-Principles Study of Redox End Members in Lithium–Sulfur Batteries. The Journal of Physical Chemistry C 2015, 119 (9) , 4675-4683. https://doi.org/10.1021/jp513023v
    92. James A. Dawson, Hungru Chen, and Isao Tanaka . First-Principles Calculations of Oxygen Vacancy Formation and Metallic Behavior at a β-MnO2 Grain Boundary. ACS Applied Materials & Interfaces 2015, 7 (3) , 1726-1734. https://doi.org/10.1021/am507273c
    93. W. T. Geng and T. Ohno . Li2O2 Wetting on the (110) Surface of RuO2, TiO2, and SnO2: An Initiating Force for Polycrystalline Growth. The Journal of Physical Chemistry C 2015, 119 (2) , 1024-1031. https://doi.org/10.1021/jp508896s
    94. Jinzhen Zhu, Xiaodong Ren, Jianjun Liu, Wenqing Zhang, and Zhaoyin Wen . Unraveling the Catalytic Mechanism of Co3O4 for the Oxygen Evolution Reaction in a Li–O2 Battery. ACS Catalysis 2015, 5 (1) , 73-81. https://doi.org/10.1021/cs5014442
    95. Alan C. Luntz and Bryan D. McCloskey . Nonaqueous Li–Air Batteries: A Status Report. Chemical Reviews 2014, 114 (23) , 11721-11750. https://doi.org/10.1021/cr500054y
    96. Yang He, Daniela Molina Piper, Meng Gu, Jonathan J. Travis, Steven M. George, Se-Hee Lee, Arda Genc, Lee Pullan, Jun Liu, Scott X. Mao, Ji-Guang Zhang, Chunmei Ban, and Chongmin Wang . In Situ Transmission Electron Microscopy Probing of Native Oxide and Artificial Layers on Silicon Nanoparticles for Lithium Ion Batteries. ACS Nano 2014, 8 (11) , 11816-11823. https://doi.org/10.1021/nn505523c
    97. Forrest S. Gittleson, Won-Hee Ryu, and André D. Taylor . Operando Observation of the Gold–Electrolyte Interface in Li–O2 Batteries. ACS Applied Materials & Interfaces 2014, 6 (21) , 19017-19025. https://doi.org/10.1021/am504900k
    98. Zhenyu Wang, Jianwei Sun, Yonghong Cheng, and Chunming Niu . Adsorption and Deposition of Li2O2 on TiC{111} Surface. The Journal of Physical Chemistry Letters 2014, 5 (21) , 3919-3923. https://doi.org/10.1021/jz501775a
    99. David A. Tompsett and M. Saiful Islam . Surfaces of Rutile MnO2 Are Electronically Conducting, Whereas the Bulk Material Is Insulating. The Journal of Physical Chemistry C 2014, 118 (43) , 25009-25015. https://doi.org/10.1021/jp507189n
    100. Xiaodong Ren, Jinzhen Zhu, Fuming Du, Jianjun Liu, and Wenqing Zhang . B-Doped Graphene as Catalyst To Improve Charge Rate of Lithium–Air Battery. The Journal of Physical Chemistry C 2014, 118 (39) , 22412-22418. https://doi.org/10.1021/jp505876z
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    Cite this: J. Am. Chem. Soc. 2012, 134, 2, 1093–1103
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