Electrochemical Activity of Positive Electrode Material of P2-Nax[Mg0.33Mn0.67]O2 Sodium Ion Battery

doi:10.15541/jim20200534

Abstract

Abstract:

With the advantages of low cost and wide distribution of raw materials, sodium-ion batteries are considered to be the best alternative materials for lithium-ion battery cathode materials. In the P2-phase NaMnO₂ with layered structure, binary solid solution of the transition metal layer can effectively improve the electrochemical performance of the electrode material. In this study, the structural model of Na_x[Mg_0.33Mn_0.67]O₂ with Mg ion solid solution was constructed by using the Coulombic model. The first-principles calculations revealed that discharge voltage of Na_x[Mg_0.33Mn_0.67]O₂reached 3.0 V at a sodium ion content of less than 0.67. Electronic density of states and charge population analysis showed that the solid solution of Mg motivated the anionic electrochemical activity of lattice oxygen in the P2-phase Na_x[Mg_0.33Mn_0.67]O₂, which transformed the electrochemical reaction mechanism of the system from cationic and anionic synergic redox reaction to reversible anionic redox reaction. This transformation provides a novel method for the design of electrode materials for Na ion batteries, as well as a new approach for the optimization and exploration of other ion batteries.

Key words: sodium ion battery, electrochemical activity, first principle, alkali metal doping

CLC Number:

O646

ZHANG Xiaojun, LI Jiale, QIU Wujie, YANG Miaosen, LIU Jianjun. Electrochemical Activity of Positive Electrode Material of P2-Na_x[Mg_0.33Mn_0.67]O₂ Sodium Ion Battery[J]. Journal of Inorganic Materials, 2021, 36(6): 623-628.

Figures/Tables 6

Fig. 1 Schematic diagram of P2-Na2/3[Mg1/3Mn2/3]O2

Fig. 2 Comparison of calculated and experimental XRD patterns of Na0.67[Mg0.33Mn0.67]O2

Fig. 3 Phonon dispersion curves of (A) NaMnO2 and (B) Na0.67[Mg0.33Mn0.67]O2

Fig. 4 (A) DFT-calculated structural changes and (B) discharge voltage curve of P2-Nax[Mg0.33Mn0.67]O2 during discharge

Fig. 5 Electronic density of states of (A) P2-Nax[Mg0.33Mn0.67]O2 and (B) P2-NaxMnO2 under different Na ion contents during discharge PDOS: projected density of states

Fig. 6 Charge analysis of (A) Nax[Mg0.33Mn0.67]O2 and (B) P2-NaxMnO2 under different sodium ion content

References 37

[1]	HU YING-YING, WEN ZHAO-YIN, RUI-KUN, et al. State-of- the-art research and development status of sodium batteries. Energy Storage Science and Technology, 2013,2(2):81-90.
[2]	SHEN GUAN-YE, LI CHEN, XU BING-LIANG, et al. Economic allocation for energy storage system considering wind power. Journal of Northeast Electric Power University, 2018,38(4):27-34.
[3]	MA CHAO, ZHAO XIAO-LIN, KANG LI-TAO, et al. Non- conjugated dicarboxylate anode materials for electrochemical cells. Angew. Chem. Int. Ed., 2018,57(29):8865-8870. DOI URL
[4]	RICHARDS W D, DACEK S T, KITCHAEV D A, et al. Fluorination of lithium-excess transition metal oxide cathode materials. Advanced Energy Materials, 2018,8(5):1701533. DOI URL
[5]	XIANG XING-DE, ZHANG KAI, CHEN JUN. Recent advances and prospects ofcathode materials for sodium-ion batteries. Adv. Mater., 2015,27(36):5343-5364. DOI URL
[6]	MA CHAO, ZHAO XIAO-LIN, HARRIS M M, et al. Uric acid as an electrochemically active compound for sodium-ion batteries: stepwise Na⁺-storage mechanisms of π-conjugation and stabilized carbon anion. ACS Applied Materials & Interfaces, 2017,9(39):33934-33940.
[7]	LEE D H, XU JING, MENG Y S. An advanced cathode for Na-ion batteries with high rate and excellent structural stability. Phys. Chem. Chem. Phys., 2013,15(9):3304-3312. DOI URL
[8]	KUBOTA K, YABUUCHI N, YOSHIDA H, et al. Layered oxides as positive electrode materials for Na-ion batteries. MRS Bulletin, 2014,39(5):416-422. DOI URL
[9]	CLÉMENT R J, BRUCE P G, GREY C P. Review—manganese- based P2-type transition metal oxides as sodium-ionbattery cathode materials. Journal of the Electrochemical Society, 2015,162(14):A2589-A2604. DOI URL
[10]	BERTHELOT R, CARLIER D, DELMAS C. Electrochemical investigation of the P2-Na_xCoO₂ phase diagram. Nat. Mater., 2011,10(1):74-80. DOI URL
[11]	YABUUCHI N, HARA R, KUBOTA K, et al. A new electrode material for rechargeable sodium batteries: P2-type Na_2/3[Mg_0.28Mn_0.72]O₂ with anomalously high reversible capacity. J. Mater. Chem. A, 2014,2(40):16851-16855. DOI URL
[12]	MAITRA U, HOUSE R A, SOMERVILLE J W, et al. Oxygen redox chemistry without excess alkali-metal ions in Na_2/3[Mg_0.28Mn_0.72]O₂. Nat. Chem., 2018,10(3):288-295. DOI URL
[13]	GUO SHAO-HUA, SUN YANG, YI JIN, et al. Understanding sodium-ion diffusion in layered P2 and P3 oxides via experiments and first-principles calculations: a bridge between crystal structure and electrochemical performance. NPG Asia Materials, 2016,8:e266. DOI URL
[14]	JI HUI-WEI, KITCHAEV D A, LUN ZHANG-YAN, et al. Computational investigation and experimental realization of disordered high-capacity Li-ion cathodes based on Ni redox. Chemistry of Materials, 2019,31(7):2431-2442. DOI URL
[15]	LEE J, URBAN A, LI XIN, et al. Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries. Science, 2014,343(6170):519-522. DOI URL
[16]	URBAN A, LEE J, CEDER G. The configurational space of rocksalt-type oxides for high-capacity lithium battery electrodes. Advanced Energy Materials, 2014,4(13):1400478. DOI URL
[17]	CHAKRABORTY A, DIXIT M, AURBACH D, et al. Predicting accurate cathode properties of layered oxide materials using the SCAN meta-GGA density functional. npj Computational Materials, 2018,4:60. DOI URL
[18]	URBAN A, ABDELLAHI A, DACEK S, et al. Electronic-structure origin of cation disorder in transition-metal oxides. Phys. Rev. Lett., 2017,119(17):176402. DOI URL
[19]	ASSAT G, TARASCON J M. Fundamental understanding and practical challenges of anionic redox activity in Li-ion batteries. Nature Energy, 2018,3(5):373-386. DOI URL
[20]	YABUUCHI N, NAKAYAMA M, TAKEUCHI M, et al. Origin of stabilization and destabilization in solid-state redox reaction of oxide ions for lithium-ion batteries. Nat. Commun., 2016,7:13814. DOI URL
[21]	SANNYAL A, AHN Y, JANG J. First-principles study on the two-dimensional siligene (2D SiGe) as an anode material of an alkali metal ion battery. Computational Materials Science, 2019,165:121-128. DOI URL
[22]	LI HONG, HU YONG-SHENG, PAN HUI-LIN, et al. Research progress on electrode material structure of room temperature sodium ion storage battery. Scientia Sinica Chimica, 2014,44(8):1269-1279. DOI URL
[23]	WANG YUE-SHENG, XIAO RUI-JUAN, HU YONG-SHENG, et al. P2-Na_0.6[Cr_0.6Ti_0.4]O₂ cation-disordered electrode for high-rate symmetric rechargeable sodium-ion batteries. Nat. Commun., 2015,6:6954. DOI URL
[24]	WANG QIN-CHAO, MENG JING-KE, YUE XIN-YANG, et al. Tuning P2-structured cathode material by Na-site Mg substitution for Na-ion batteries. J. Am. Chem. Soc., 2019,141(2):840-848. DOI URL
[25]	MENDIBOURD A, DELMAS C, HAGENMULLER C. Electrochemical intercalation and deintercalation of Na_xMnO₂ bronzes. Academic Press, 1985,57(3):323-331.
[26]	SOMERVILLE J W, SOBKOWIAK A, TAPIA-RUIZ N, et al. Nature of the “Z”-phase in layered Na-ion battery cathodes. Energy & Environmental Science, 2019,12(7):2223-2232.
[27]	QU JIE, WANG DONG, YANG ZU-GUANG, et al. Ion-doping- site-variation-induced composite cathode adjustment: a case study of layer-tunnel Na_0.6MnO₂ with Mg²⁺ doping at Na/Mn site. ACS Appl. Mater. Interfaces, 2019,11(30):26938-26945. DOI URL
[28]	SATO T, SATO K, ZHAO WEN-WEN, et al. Metastable and nanosize cation-disordered rocksalt-type oxides: revisit of stoichiometric LiMnO₂ and NaMnO₂. Journal of Materials Chemistry A, 2018,6(28):13943-13951. DOI URL
[29]	GUIGNARD M, DELMAS C. Using a battery to synthesize new vanadium oxides. Chemistry Select, 2017,2(20):5800-5804.
[30]	WANG PENG-FEI, YAO HU-RONG, LIU XIN-YU, , et al. Na⁺/ vacancy disordering promises high-rate Na-ion batteries. Science Advances, 2018, 4(3): eaar6018.
[31]	KIM H, KIM D J, SEO D H, et al. Ab initio study of the sodium intercalation and intermediate phases in Na_0.44MnO₂ for sodium-ion battery. Chemistry of Materials, 2012,24(6):1205-1211. DOI URL
[32]	LI XIN, MA XIAO-HUA, SU DONG, et al. Direct visualization of the Jahn-Teller effect coupled to Na ordering in Na_5/8MnO₂. Nat. Mater., 2014,13(6):586-592. DOI URL
[33]	WANG YOUWEI, WANG JUNKAI, ZHAO XIAOLIN, et al. Reducing the charge overpotential of Li-O₂ batteries through band-alignment cathode design. Energy & Environmental Science, 2020,13(8):2540-2548.
[34]	ZHENG C, RADHAKRISHNAN B, CHU I H, et al. Effects of transition-metal mixing on Na ordering and kinetics inlayered P2 oxides. Physical Review Applied, 2017,7(6):064003. DOI URL
[35]	LUN ZHENG-YAN, OUYANG B, CAI ZI-JIAN, et al. Design principles for high-capacity Mn-based cation-disordered rocksalt cathodes. Chem, 2020,6(1):153-168. DOI URL
[36]	SEO D H, LEE J, URBAN A, et al. The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials. Nat. Chem., 2016,8(7):692-697. DOI URL
[37]	BAI QIANG, YANG LU-FENG, CHEN HAI-LONG, et al. Computational studies of electrode materials in sodium-ion batteries. Advanced Energy Materials, 2018,8(17):1702998. DOI URL

Electrochemical Activity of Positive Electrode Material of P2-Na_x[Mg_0.33Mn_0.67]O₂ Sodium Ion Battery

RichHTML

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

Figures/Tables 6

References 37

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	CHEN Mengjie, WANG Qianqian, WU Chengtie, HUANG Jian. Predicting the Degradability of Bioceramics through a DFT-based Descriptor [J]. Journal of Inorganic Materials, 2024, 39(10): 1175-1181.
[2]	HU Mengfei, HUANG Liping, LI He, ZHANG Guojun, WU Houzheng. Research Progress on Hard Carbon Anode for Li/Na-ion Batteries [J]. Journal of Inorganic Materials, 2024, 39(1): 32-44.
[3]	ZHANG Shouchao, CHEN Hongyu, LIU Hongfei, YANG Yu, LI Xin, LIU Defeng. High Temperature Recovery of Neutron Irradiation-induced Swelling and Optical Property of 6H-SiC [J]. Journal of Inorganic Materials, 2023, 38(6): 678-686.
[4]	YANG Yingkang, SHAO Yiqing, LI Bailiang, LÜ Zhiwei, WANG Lulu, WANG Liangjun, CAO Xun, WU Yuning, HUANG Rong, YANG Chang. Enhanced Band-edge Luminescence of CuI Thin Film by Cl-doping [J]. Journal of Inorganic Materials, 2023, 38(6): 687-692.
[5]	SUN Ming, SHAO Puzhen, SUN Kai, HUANG Jianhua, ZHANG Qiang, XIU Ziyang, XIAO Haiying, WU Gaohui. First-principles Study on Interface of Reduced Graphene Oxide Reinforced Aluminum Matrix Composites [J]. Journal of Inorganic Materials, 2022, 37(6): 651-659.
[6]	ZHAO Wei, XU Yang, WAN Yingjie, CAI Tianxun, MU Jinxiao, HUANG Fuqiang. Metal Cyanamides/Carbodiimides: Structure, Synthesis and Electrochemical Energy Storage Performance [J]. Journal of Inorganic Materials, 2022, 37(2): 140-151.
[7]	FENG Qingying, LIU Dong, ZHANG Ying, FENG Hao, LI Qiang. Thermodynamic and First-principles Assessments of Materials for Solar-driven CO₂ Splitting Using Two-step Thermochemical Cycles [J]. Journal of Inorganic Materials, 2022, 37(2): 223-229.
[8]	ZENG Fanxin, LIU Chuang, CAO Yuliang. Sodium Storage Behavior of Nanoporous Sb/MCNT Anode Material with High Cycle Stability by Dealloying Route [J]. Journal of Inorganic Materials, 2021, 36(11): 1137-1144.
[9]	ZHAO Yupeng,HE Yong,ZHANG Min,SHI Junjie. First-principles Study on the Photocatalytic Hydrogen Production of a Novel Two-dimensional Zr₂CO₂/InS Heterostructure [J]. Journal of Inorganic Materials, 2020, 35(9): 993-998.
[10]	LI Jin, LIU Ting-Yu, YAO Shu-An, FU Ming-Xue, LU Xiao-Xiao. First Principles Study on the Property of O Vacancy in LuPO₄ Crystal [J]. Journal of Inorganic Materials, 2019, 34(8): 879-884.
[11]	LI Xin, XI Li-Li, YANG Jiong. First Principles High-throughput Research on Thermoelectric Materials: a Review [J]. Journal of Inorganic Materials, 2019, 34(3): 236-246.
[12]	ZOU Ai-Hua, ZHOU Xian-Liang, KANG Zhi-Bing, RAO You-Hai, WU Kai-Yang. Alloy Elements on SiC/Al Interface: a First-principle and Experimental Study [J]. Journal of Inorganic Materials, 2019, 34(11): 1167-1174.
[13]	WANG Zhong, ZHA Xian-Hu, WU Ze, HUANG Qing, DU Shi-Yu. First-principles Study on Electronic and Magnetic Properties of Mn-doped Strontium Ferrite SrFe₁₂O₁₉ [J]. Journal of Inorganic Materials, 2019, 34(10): 1047-1054.
[14]	ZHAO Hai-Bing, XU Hai-Feng, YANG Ke-Wei, LIN Chen-Xue, FENG Miao, YU Yan. Enhanced Photoreversible Color Switching of Methylene Blue Catalyzed by Magnesium-doped TiO₂ Nanocrystals [J]. Journal of Inorganic Materials, 2018, 33(10): 1124-1130.
[15]	WANG Shu-Wei, HU He-Feng, WANG De-Yu, SHEN Cai. AFM Investigation of Solid Electrolyte Interphase on HOPG Anode in Sodium Ion Battery [J]. Journal of Inorganic Materials, 2017, 32(6): 596-602.