Computational and experimental understanding of Al-doped Na3V2-xAlx(PO4)3 cathode material for sodium ion batteries: Electronic structure, ion dynamics and electrochemical properties

Electrochimica Acta - Tập 282 - Trang 510-519 - 2018
Lina Zhao1, Hailei Zhao1,2, Zhihong Du1, Ning Chen1, Xiwang Chang1, Zijia Zhang1, Fei Gao3, Anita Trenczek-Zajac4, Konrad Świerczek5
1School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
2Beijing Municipal Key Laboratory of New Energy Materials and Technologies, Beijing, 100083, China
3State Key Laboratory of Operation and Control of Renewable Energy & Storage Systems, China Electric Power Research Institute, Beijing 100192, China
4AGH University of Science and Technology, Faculty of Materials Science and Ceramics, Department of Inorganic Chemistry, al. A. Mickiewicza 30, 30-059 Krakow, Poland
5AGH University of Science and Technology, Faculty of Energy and Fuels, Department of Hydrogen Energy, al. A. Mickiewicza 30, 30–059 Krakow, Poland

Tài liệu tham khảo

Kim, 2012, Electrode materials for rechargeable sodium-ion batteries: potential alternatives to current lithium-ion batteries, Adv. Energy Mater., 2, 710, 10.1002/aenm.201200026 Palomares, 2013, Update on Na-based battery materials. A growing research path, Energy Environ. Sci., 6, 2312, 10.1039/c3ee41031e Islam, 2014, Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties, Chem. Soc. Rev., 43, 185, 10.1039/C3CS60199D Yabuuchi, 2014, Research development on sodium-ion batteries, Chem. Rev., 114, 11636, 10.1021/cr500192f Slater, 2013, Sodium-ion batteries, Adv. Funct. Mater., 23, 947, 10.1002/adfm.201200691 Kundu, 2015, The emerging chemistry of sodium ion batteries for electrochemical energy storage, Angew. Chem. Int. Ed., 54, 3431, 10.1002/anie.201410376 Berthelota, 2011, Electrochemical investigation of the P2-NaxCoO2 phase diagram, Nat. Mater., 10, 74, 10.1038/nmat2920 Kim, 2013, Diffusion behavior of sodium ions in Na0.44MnO2 in aqueous and non-aqueous electrolytes, J. Power Sources, 44, 758, 10.1016/j.jpowsour.2013.02.090 Hamani, 2011, NaxVO2 as possible electrode for Na-ion batteries, Electrochem. Commun., 13, 938, 10.1016/j.elecom.2011.06.005 Komaba, 2010, Electrochemical intercalation activity of layered NaCrO2 vs. LiCrO2, Electrochem. Commun., 12, 355, 10.1016/j.elecom.2009.12.033 Su, 2013, Single-crystalline bilayered V2O5 nanobelts for high-capacity sodium-ion batteries, ACS Nano, 7, 11218, 10.1021/nn405014d Tepavcevic, 2012, Nanostructured bilayered vanadium oxide electrodes for rechargeable sodium-ion batteries, ACS Nano, 6, 530, 10.1021/nn203869a Lee, 2011, Topochemical synthesis of sodium metal phosphate olivines for sodium-ion batteries, Chem. Mater., 23, 3593, 10.1021/cm200450y Zhu, 2013, Comparison of electrochemical performances of olivine NaFePO4 in sodium-ion batteries and olivine LiFePO4 in lithium-ion batteries, Nanoscale, 5, 780, 10.1039/C2NR32758A Ellis, 2010, Crystal structure and electrochemical properties of A2MPO4F fluorophosphates (a = Na, Li; M = Fe, Mn, Co, Ni), Chem. Mater., 22, 1059, 10.1021/cm902023h Song, 2013, Exploration of NaVOPO4 as a cathode for a Na-ion battery, Chem. Commun., 49, 5280, 10.1039/c3cc42172d Shakoor, 2012, A combined first principles and experimental study on Na3V2(PO4)2F3 for rechargeable Na batteries, J. Mater. Chem., 22, 20535, 10.1039/c2jm33862a Chihara, 2013, Cathode properties of Na3M2(PO4)2F3 [M= Ti, Fe, V] for sodium-ion batteries, J. Power Sources, 227, 80, 10.1016/j.jpowsour.2012.10.034 Masquelier, 2000, A powder neutron diffraction investigation of the two rhombohedral NASICON Analogues:  γ-Na3Fe2(PO4)3 and Li3Fe2(PO4)3, Chem. Mater., 12, 525, 10.1021/cm991138n Masquelier, 1998, New cathode materials for rechargeable lithium batteries: the 3-D framework structures Li3Fe2(XO4)3 (X = P, As), J. Solid State Chem., 135, 228, 10.1006/jssc.1997.7629 Lim, 2012, Electrochemical and thermal properties of NASICON structured Na3V2(PO4)3 as a sodium rechargeable battery cathode: a combined experimental and theoretical study, J. Electrochem. Soc., 159, 1393, 10.1149/2.015209jes Zhou, 2015, Biochemistry-enabled 3D foams for ultrafast battery cathodes, ACS Nano, 9, 4628, 10.1021/acsnano.5b00932 Zhu, 2014, Carbon-Coated Na3V2(PO4)3 embedded in porous carbon matrix: an ultrafast Na-Storage cathode with the potential of outperforming Li cathodes, Nano Lett., 14, 2175, 10.1021/nl500548a Li, 2014, Effect of carbon matrix dimensions on the electrochemical properties of Na3V2(PO4)3 nanograins for high-performance symmetric sodium-ion batteries, Adv. Mater., 26, 3545, 10.1002/adma.201305522 Kreuer, 1986, Nasicon solid electrolytes part III: sodium conductivity enhancement along domain and grain boundaries, Mater. Res. Bull., 21, 149, 10.1016/0025-5408(86)90201-1 Song, 2014, First exploration of Na-ion migration pathways in the NASICON structure Na3V2(PO4)3, J. Mater. Chem. A, 2, 5358, 10.1039/c4ta00230j Guo, 2014, A high-capacity, low-cost layered sodium manganese oxide material as cathode for sodium-ion batteries, ChemSusChem, 7, 2115, 10.1002/cssc.201402138 Jian, 2013, Superior electrochemical performance and storage mechanism of Na3V2(PO4)3 cathode for room-temperature sodium-ion batteries, Adv. Energy Mater., 3, 156, 10.1002/aenm.201200558 Jian, 2014, Atomic structure and kinetics of NASICON Na3V2(PO4)3 cathode for sodium-ion batteries, Adv. Funct. Mater., 24, 4265, 10.1002/adfm.201400173 Jian, 2012, Carbon coated Na3V2(PO4)3 as novel electrode material for sodium ion batteries, Electrochem. Commun., 14, 86, 10.1016/j.elecom.2011.11.009 Kang, 2012, High rate performance of a Na3V2(PO4)3/C cathode prepared by pyro-synthesis for sodium-ion batteries, J. Mater. Chem., 22, 20857, 10.1039/c2jm34451c Shen, 2015, Nitrogen-doping-induced defects of a carbon coating layer facilitate Na-Storage in electrode materials, Adv. Energy Mater., 5, 10.1002/aenm.201400982 Ren, 2016, Self-sacrificed synthesis of three-dimensional Na3V2(PO4)3 nanofiber network for high-rate sodium-ion full batteries, Nano Energy, 25, 145, 10.1016/j.nanoen.2016.03.018 Wei, 2017, Bottom-up assembly of strongly-coupled Na3V2(PO4)3/C into hierarchically porous hollow nanospheres for high-rate and -stable Na-ion storage, Nano Energy, 39, 363, 10.1016/j.nanoen.2017.07.019 Mouahid, 2001, Na-Li exchange of Na1+xTi2-xAlx(PO4)3 (0.6≤x≤0.9) NASICON series: a Rietveld and impedance study, J. Mater. Chem., 11, 3258, 10.1039/b102918p Barker, 2007, The effect of Al substitution on the electrochemical insertion properties of the lithium vanadium phosphate, Li3V2(PO4)3, J. Electrochem. Soc., 154, 307, 10.1149/1.2437072 Lu, 2013, Aluminum-stabilized NASICON-structured Li3V2(PO4)3, J. Mater. Chem. A, 1, 68, 10.1039/C2TA00029F Lalère, 2015, Improving the energy density of Na3V2(PO4)3-based positive electrodes through V/Al substitution, J. Mater. Chem. A, 3, 16198, 10.1039/C5TA03528G Aragón, 2015, Effect of aluminum doping on carbon loaded Na3V2(PO4)3 as cathode material for sodium-ion batteries, Electrochim. Acta, 180, 824, 10.1016/j.electacta.2015.09.044 Arbia, 2010, Characterization of lithium insertion into NASICON-type Li1+xTi2-xAlx(PO4)3 and its electrochemical behavior, J. Electrochem. Soc., 157, 654, 10.1149/1.3368764 Arbia, 2013, Structural factors that enhance lithium mobility in fast-ion Li1+xTi2-xAlx(PO4)3 (0≤x≤0.4) conductors investigated by neutron diffraction in the temperature range 100-500 K, Inorg. Chem., 52, 9290, 10.1021/ic400577v Segall, 2002, First-principles simulation: ideas, illustrations and the CASTEP code, J. Phys. Condens. Matter, 14, 2717, 10.1088/0953-8984/14/11/301 Clark, 2005, First principles methods using CASTEP, Z. Kristallogr., 220, 567 Kuang, 2011, Lithium deintercalation behavior in Li-rich vanadium phosphate as a potential cathode for Li-ion batteries, J. Mater. Chem., 21, 14760, 10.1039/c1jm12291f Kabbour, 2011, α- Na3M2(PO4)3 (M = Ti, Fe): absolute cationic ordering in NASICON-type phases, J. Am. Chem. Soc., 133, 11900, 10.1021/ja204321y Chotard, 2015, Discovery of a sodium-ordered form of Na3V2(PO4)3 below ambient temperature, Chem. Mater., 27, 5982, 10.1021/acs.chemmater.5b02092 Zhao, 2010, Investigation of mixed conductor BaCo0.7Fe0.3−xYxO3−δ with high oxygen permeability, J. Phys. Chem. C, 114, 17975, 10.1021/jp106220z Lu, 2015, Investigation of In-doped BaFeO3-δ perovskite-type oxygen permeable membranes, J. Mater. Chem. A, 3, 6202, 10.1039/C4TA06520D Larson, 1994 Toby, 2001, EXPGUI, a graphical user interface for GSAS, J. Appl. Crystallogr., 34, 210, 10.1107/S0021889801002242 Kubelka, 1931, Ein Beitrag zur Optik der Farbanstriche (Contribution to the optic of paint), Zh. Tekh. Fiz., 12, 593 Duan, 2014, Na3V2(PO4)3@C core-shell nanocomposites for rechargeable sodium-ion batteries, J. Mater. Chem. A, 2, 8668, 10.1039/C4TA00106K Li, 2015, Effects of Mg doping on the remarkably enhanced electrochemical performance of Na3V2(PO4)3 cathode materials for sodium ion batteries, J. Mater. Chem. A, 3, 9578, 10.1039/C5TA00277J Jung, 2013, Graphene-supported Na3V2(PO4)3 as a high rate cathode material for sodium-ion batteries, J. Mater. Chem. A, 1, 11350, 10.1039/c3ta12116j Saravanan, 2013, The first report on excellent cycling stability and superior rate capability of Na3V2(PO4)3 for sodium ion batteries, Adv. Energy Mater., 3, 444, 10.1002/aenm.201200803 Duan, 2014, Na3V2(PO4)3@C core-shell nanocomposites for rechargeable sodium-ion batteries, J. Mater. Chem., 2, 8668, 10.1039/C4TA00106K Gao, 2014, Improved electron/Li-ion transport and oxygen stability of Mo-doped Li2MnO3, J. Mater. Chem. A, 13, 4811, 10.1039/c3ta15236g Yi, 2018, VSC-doping and VSU-doping of Na3V2-xTix (PO4)2F3 compounds for sodium ion battery cathodes: analysis of electrochemical performance and kinetic properties, Nano Energy, 47, 340, 10.1016/j.nanoen.2018.02.053 Wang, 2013, A nanoparticle Mg-doped Li4Ti5O12 for high rate lithium-ion batteries, Electrochim. Acta, 114, 198, 10.1016/j.electacta.2013.10.035 Liao, 2013, Sodium intercalation behavior of layered NaxNbS2 (0 ≤x≤ 1), Chem. Mater., 25, 1699, 10.1021/cm400150u Pushpa, 2013, Electronic properties of Ca doped LaFeO3: a first-principles study, Solid State Ionics, 249, 184, 10.1016/j.ssi.2013.08.007 Ouyang, 2004, First-principles study of Li ion diffusion in LiFePO4, Phys. Rev. B, 69, 10.1103/PhysRevB.69.104303 Kaneka, 1986, Physical and electrochemichromic properties of rf sputtered tungsten oxide films, J. Appl. Phys., 59, 2526, 10.1063/1.337001 Jiang, 2007, Synthesis, crystal and band structures, and optical properties of a new lanthanide-alkaline earth tellurium (IV) oxide: La2Ba(Te3O8)(TeO3)2, J. Solid State Chem., 180, 1764, 10.1016/j.jssc.2007.04.002 Terki, 2005, Full potential investigations of structural and electronic properties of ZrSiO4, Microelectron. Eng., 81, 514, 10.1016/j.mee.2005.03.055 Erhart, 2006, First-principles study of intrinsic point defects in ZnO: role of band structure, volume relaxation, and finite-size effects, Phys. Rev. B, 73, 10.1103/PhysRevB.73.205203 Okoye, 2003, Theoretical study of the electronic structure, chemical bonding and optical properties of KNbO3 in the paraelectric cubic phase, J. Phys. Condens. Matter, 15, 5945, 10.1088/0953-8984/15/35/304 Godby, 1987, Trends in self-energy operators and their corresponding exchange-correlation potentials, Phys. Rev. B, 36, 6497, 10.1103/PhysRevB.36.6497