First-Principles Study on Nb2N as Anode Material for Magnesium and Aluminum Ion Batteries

Abstract

Abstract: The development of high-performance two-dimensional anode materials is the key to the application of rechargeable ion batteries. Based on first-principles calculations, the interaction of Mg and Al ions with two-dimensional Nb₂N was systematically studied in this work, including its geometric configuration, electronic structure, ion diffusion characteristics, open-circuit voltage, and theoretical capacity. Both Mg and Al ions can be adsorbed on two-dimensional Nb₂N, and the adsorption energy is negative, indicating that metal ions have strong binding effect with two-dimensional Nb₂N, which is conducive to the application in rechargeable ion batteries. The metallic properties of two-dimensional Nb₂N ensure that the ion batteries maintain good conductivity. The diffusion barrier of the two ions is less than 0.2 eV, indicating that they have good charge and discharge rates. In addition, both magnesium ion and aluminum ion batteries have relatively low open-circuit voltage and high theoretical capacity. These results show that two-dimensional Nb₂N is suitable for the use of magnesium ion and aluminum ion batteries as high-performance anode materials.

Key words: Nb₂N, magnesium and aluminum ion battery, anode, two-dimensional material, first-principle calculation

CLC Number:

O469

ZHANG Wanhe, HU Jianying, ZHOU Tao, LYU Yiting, WANG Keliang. First-Principles Study on Nb₂N as Anode Material for Magnesium and Aluminum Ion Batteries[J]. Journal of Synthetic Crystals, 2023, 52(8): 1451-1457.

References

[1] DUBAL D P, AYYAD O, RUIZ V, et al. Hybrid energy storage: the merging of battery and supercapacitor chemistries[J]. Chemical Society Reviews, 2015, 44(7): 1777-1790.
[2] LI Z, HUANG J, YANN L B, et al. A review of lithium deposition in lithium-ion and lithium metal secondary batteries[J]. Journal of Power Sources, 2014, 254: 168-182.
[3] 许琳琳, 于海英, 张永锋. 多孔硅制备研究进展及其在锂离子电池方面的应用[J]. 人工晶体学报, 2022, 51(11): 1983-1993.
XU L L, YU H Y, ZHANG Y F. Research progress of porous silicon preparation and its application in lithium ion batteries[J]. Journal of Synthetic Crystals, 2022, 51(11): 1983-1993 (in Chinese).
[4] GOODENOUGH J B, PARK K S. The Li-ion rechargeable battery: a perspective[J]. Journal of the American Chemical Society, 2013, 135(4): 1167-1176.
[5] TARASCON J M. Is lithium the new gold?[J]. Nature Chemistry, 2010, 2(6): 510.
[6] LIU B, LUO T, MU G Y, et al. Rechargeable Mg-ion batteries based on WSe₂ nanowire cathodes[J]. ACS Nano, 2013, 7(9): 8051-8058.
[7] SAM K. Expression of concern: black mesoporous anatase TiO₂ nanoleaves: a high capacity and high rate anode for aqueous Al-ion batteries[J]. Journal of Materials Chemistry A, 2019, 7(6): 2922.
[8] WANG X F, KAJIYAMA S, IINUMA H, et al. Pseudocapacitance of MXene nanosheets for high-power sodium-ion hybrid capacitors[J]. Nature Communications, 2015, 6: 6544.
[9] PANG J B, BACHMATIUK A, YIN Y, et al. Applications of phosphorene and black phosphorus in energy conversion and storage devices[J]. Advanced Energy Materials, 2018, 8(8): 1702093.
[10] ASLAM M K, XU M W. A mini-review: MXene composites for sodium/potassium-ion batteries[J]. Nanoscale, 2020, 12(30): 15993-16007.
[11] NOVOSELOV K S, FAL′KO V I, COLOMBO L, et al. A roadmap for graphene[J]. Nature, 2012, 490(7419): 192-200.
[12] JING Y, ZHOU Z, CABRERA C R, et al. Graphene, inorganic graphene analogs and their composites for lithium ion batteries[J]. Journal of Materials Chemistry A, 2014, 2(31): 12104-12122.
[13] ZHOU J, WANG L, YANG M, et al. Hierarchical VS₂ nanosheet assemblies: a universal host material for the reversible storage of alkali metal ions[J]. Advanced Materials, 2017, 29(35): 1702061.
[14] DAVID L, BHANDAVAT R, SINGH G. MoS₂/graphene composite paper for sodium-ion battery electrodes[J]. ACS Nano, 2014, 8(2): 1759-1770.
[15] 牛丽丽, 王培, 张丽, 等. Ti₃C₂T_x MXene制备及在超级电容器中的应用研究进展[J]. 人工晶体学报, 2021, 50(11): 2183-2191.
NIU L L, WANG P, ZHANG L, et al. Research progress on preparation of Ti₃C₂T_x MXene and its application in supercapacitors[J]. Journal of Synthetic Crystals, 2021, 50(11): 2183-2191 (in Chinese).
[16] 李佩漩, 郭凤梅, 张迎九. 双向有序Ti₃C₂T_x/rGO复合气凝胶的制备及其电化学性能的研究[J]. 人工晶体学报, 2022, 51(7): 1241-1247.
LI P X, GUO F M, ZHANG Y J. Preparation and electrochemical properties of bidirectionally aligned Ti₃C₂T_x/rGO hybrid aerogels[J]. Journal of Synthetic Crystals, 2022, 51(7): 1241-1247 (in Chinese).
[17] WANG Y W, TIAN W, ZHANG H J, et al. Nb₂N monolayer as a promising anode material for Li/Na/K/Ca-ion batteries: a DFT calculation[J]. Physical Chemistry Chemical Physics, 2021, 23(21): 12288-12295.
[18] BHARTI, AHMED G, KUMAR Y, et al. Determination of quantum capacitance of niobium nitrides Nb₂N and Nb₄N₃ for supercapacitor applications[J]. Journal of Composites Science, 2021, 5(3): 85.
[19] KALAL S, TAYAL A, KARMAKAR S, et al. Electron-phonon interactions and superconductivity of β-Nb₂N thin films[J]. Applied Physics Letters, 2023, 122(7): 072602.
[20] KRESSE G, FURTHMÜLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Physical Review B, 1996, 54(16): 11169-11186.
[21] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3868.
[22] GRIMME S, ANTONY J, EHRLICH S, et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu[J]. The Journal of Chemical Physics, 2010, 132(15): 154104.
[23] HENKELMAN G, UBERUAGA B P, JÓNSSON H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths[J]. The Journal of Chemical Physics, 2000, 113(22): 9901-9904.
[24] TOGO A, TANAKA I. First principles phonon calculations in materials science[J]. Scripta Materialia, 2015, 108: 1-5.
[25] WANG D S, LIU Y H, MENG X, et al. Two-dimensional VS₂ monolayers as potential anode materials for lithium-ion batteries and beyond: first-principles calculations[J]. Journal of Materials Chemistry A, 2017, 5(40): 21370-21377.
[26] HE X J, WANG R C, YIN H M, et al. 1T-MoS₂ monolayer as a promising anode material for (Li/Na/Mg)-ion batteries[J]. Applied Surface Science, 2022, 584: 152537.
[27] VAKILI-NEZHAAD G R, GUJARATHI A M, AL RAWAHI N, et al. Performance of WS₂ monolayers as a new family of anode materials for metal-ion (Mg, Al and Ca) batteries[J]. Materials Chemistry and Physics, 2019, 230: 114-121.
[28] WINTER M, BESENHARD J O, SPAHR M E, et al. Insertion electrode materials for rechargeable lithium batteries[J]. Advanced Materials, 1998, 10(10): 725-763.

First-Principles Study on Nb₂N as Anode Material for Magnesium and Aluminum Ion Batteries

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	ZHANG Ningning, YU Haitao, LIU Yanyan, XUE Dan. Electronic Structure and Optical Property of 4d Transition Metal Doped Monolayer WS₂ [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2025, 54(1): 77-84.
[2]	LI Yang, CUI Nan, FU Nianqing, CHEN Youchen, PAN Shusheng, LIN Shenghuang. Applications of Flexible Transparent 2D Optoelectronic Devices in Intelligent Information Fields [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(7): 1087-1105.
[3]	LIU Yuqiu, YANG Juan, LI Xin, LONG Huan, WU Xianwen, WU Xiangsi. Study on the Modification of Zinc Anode with LaF₃ Coating in Aqueous Zinc-Ion Batteries [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(6): 1078-1085.
[4]	WANG Leilei, YIN Zhenhua, ZHANG Yunke, LIU Lei, CHEN Ming. First-Principles Study of Lead-Free Quaternary Thioiodides with Outstanding Optoelectronic Properties for Solar Cells [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(5): 803-809.
[5]	HAO Jinglin, DENG Lifen, WANG Kaiyue, SONG Hui, JIANG Nan, KAZUHITO Nishimura. Synthesis of Doped Diamond by High-Pressure and High-Temperature: a Review [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(2): 194-209.
[6]	ZHOU Chunqi, ZHANG Hui, LI Kaiyu. First-Principles Study on Photoelectric Properties of Janus Two-Dimensional Bilayer MoSSe/WSSe Heterostructures [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(9): 1668-1673.
[7]	HUANG Tian, MA Sai, LIU Xiaoyu, LI Ying, WU Hong, XU Yongbing, WEI Lujun, LI Feng, PU Yong. Two-Dimensional Kagome Magnetic Material Fe₃As with Large Magnetic Anisotropy and High Curie Temperature [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(8): 1413-1421.
[8]	WANG Jun, ZHAO Yu, ZHENG Yi, ZHANG Jun, LIU Xiaoyan. Carbon Coated CoO Nanowires Grown on Carbon Cloth as Flexible Binder-Free Lithium-Ion Battery Anodes [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(6): 1154-1160.
[9]	WANG Gaokai, ZHANG Xingwang. Research Progress of Epitaxial Growth of Hexagonal Boron Nitride [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(5): 825-841.
[10]	BAI Ling, NING Jing, ZHANG Jincheng, WANG Dong, WANG Boyu, WU Haidi, ZHAO Jianglin, TAO Ran, LI Zhonghui. Van der Waals Epitaxial GaN Thin Films on Polycrystalline Diamond Substrate [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(5): 901-908.
[11]	GE Chang, ZHOU Guoxiang, QIN Xuchen, WANG Guang, YAN Tongtong, LI Jia. Electronic and Piezoelectric Properties of Two-Dimensional Janus Chromium Dichalcogenides [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(4): 613-620.
[12]	ZHANG Junfeng, SUN Zaizheng, KONG Tengfei, CAI Genwang, LI Yaping, HU Sha, FAN Zhiqin. Optimal Process Parameters of Preparing MoS₂ Films by RF Magnetron Sputtering [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(2): 271-280.
[13]	HOU Yinyin, MA Liangcai. First-Principles Study on Hydrogen Storage Performance of Li- and Ca-Decorated VO₂ Monolayer [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(11): 2014-2023.
[14]	WANG Dong, WEI Zijian, ZHANG Qian, XIA Yueqing, ZHANG Xiuli, WANG Tianhan, YUAN Zhihua, LAN Mingming. Research Progress on Preparation of Two-Dimensional Transition Metal Dichalcogenides by CVD [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(1): 156-169.
[15]	ZHAO Qinghua, ZHENG Dan, CHEN Peng, WANG Tao, JIE Wanqi. Research Progress on Indium Selenide Crystals and Optoelectronic Devices [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(9-10): 1703-1721.