Understanding Na-Ion Transport in Na x V 4 O 10 Electrode Material for Sodium-Ion Batteries
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https://doi.org/10.1007/s11664-020-08563-3 Ó 2020 The Minerals, Metals & Materials Society
ASIAN CONSORTIUM ACCMS–INTERNATIONAL CONFERENCE ICMG 2020
Understanding Na-Ion Transport in NaxV4O10 Electrode Material for Sodium-Ion Batteries M. SHAHARYAR WANI,1 UZMA ANJUM,1,4 TUHIN S. KHAN,2,5 RAJENDRA S. DHAKA,3 and M. ALI HAIDER 1,6 1.—Renewable Energy and Chemicals Laboratory, Chemical Engineering Department, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India. 2.—Light Stock Processing Division, CSIR-Indian Institute of Petroleum, Mohkampur, Dehradun 248005, India. 3.—Novel Materials and Interface Physics Laboratory, Department of Physics, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India. 4.—e-mail: [email protected]. 5.—e-mail: [email protected]. 6.—e-mail: [email protected]
Sodium ion batteries have shown their potential as an attractive candidate for energy storage. Different metal oxides, especially transition metal oxides such as V4O10 have shown good electrochemical characteristics owing to their unique lattice structure and multiple oxidation states. An understanding of the sodium-ion transport is crucial in optimizing these electrode materials. Here, the trends in sodium-ion diffusivity are estimated using atomistic modeling. Na-ion diffusivity is calculated using molecular dynamics (MD) simulations in NaxV4O10 for different sodium contents (0.33 < x < 1.33). On varying the concentration of sodium, a significant effect on Na-ion transport is observed. Overall, Na0.66V4O10 is calculated to show maximum Na-ion diffusivity (5.75 9 108 cm2s1) at 300 K suggesting better transport properties as a cathode material for sodium-ion batteries. Key words: MD simulations, battery materials, Na-ion, diffusivity
INTRODUCTION Electrochemical energy storage using batteries is considered to be an efficient and practical choice in many devices.1 While Li-ion batteries are widely applied for this purpose, availability of lithium as a limited resource is directing research to explore sustainable options.2 In this effort, Li is generally replaced by Na as the next available alkali metal of choice, which is found in abundance.3 An array of materials are experimented as a potential cathode for Na-ion batteries which include NaxCoO2,4,5 Na0.88Mn2O4,6 Na2CoSiO4,7 NaFePO4,8 Na0.95Cr0.95Ti0.05O2,9 Na3V2(PO4)2F3,10 Na3V2(PO4)3,10 11 12 NaV3O8, NVOPF, Na3V(PO3)3N,13 and 14 Na0.67Ni0.3-xCuxMn0.7O2 . Among these materials, vanadium-based materials show considerable
(Received July 7, 2020; accepted October 12, 2020)
promise due to their thermal and structural stability and high theoretical capacity.15 In general, vanadium-based oxides are known to exhibit excellent redox chemistry owing to the multivalent states of the vanadium ion which results in high energy density.5 Specifically, V4O10 structure is observed to be thermally and chemically stable as a cathode material for Na-ion battery applications.16–21 The cyclic stability and ion diffusion in V4O10 is enhanced using sodium as
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