Sodium storage anode based on titanium-based MXene and its performance regulation mechanism

doi:10.19799/j.cnki.2095-4239.2022.0513

Abstract

Abstract:

One class of sodium-ion battery anode materials that has received a lot of attention is two-dimensional MXene materials with significant and controllable interlayer spacing. The titanium-based carbide, MXene, is chosen as the study's target material to investigate the mechanisms that control how well these materials store sodium. The first-principle calculation prediction and experimental verification method is used to investigate the effects of composition and structure regulation on sodium storage performance. While structural regulation entails creating a heterostructure of Ti₃C₂T _x MXene and transition metal chalcogenides, composition regulation entails functional group substitution and nitrogen replacement with carbon. According to findings, heterostructures and the functional group -O can increase the interlayer space and prevent the MXene from stacking its interlayers; N can be replaced to improve charge transfer, which helps to increase stability and conductivity and raise the material's specific capacity. Among them, the creation of heterostructures has the most notable improvement in terms of all-around performance. This study provides a theoretical framework for choosing anode materials for sodium-ion batteries, which are helpful in creating high-performance MXene-based sodium storage anode materials. Additionally, the analysis method suggested in this work can be expanded to the research on the structure and characteristics of electrode materials for metal-ion batteries.

Key words: anode materials, MXene, regulation methods, first principles, Na storage mechanism

CLC Number:

TM 911

Wenshu ZHANG, Fangyuan HU, Hao HUANG, Xudong WANG, Man YAO. Sodium storage anode based on titanium-based MXene and its performance regulation mechanism[J]. Energy Storage Science and Technology, 2023, 12(1): 35-41.

Figures/Tables 6

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Table 1

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References 27

1	FENG F, WU J C, WU C Z, et al. Regulating the electrical behaviors of 2D inorganic nanomaterials for energy applications[J]. Small (Weinheim an Der Bergstrasse, Germany), 2015, 11(6): 654-666.
2	HU J P, XU B, YANG S A, et al. 2D electrides as promising anode materials for Na-ion batteries from first-principles study[J]. ACS Applied Materials & Interfaces, 2015, 7(43): 24016-24022.
3	WANG H, LAN X Z, JIANG D L, et al. Sodium storage and transport properties in pyrolysis synthesized MoSe₂ nanoplates for high performance sodium-ion batteries[J]. Journal of Power Sources, 2015, 283: 187-194.
4	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: doi: 10.1038/ncomms7544.
5	NAGUIB M, KURTOGLU M, PRESSER V, et al. Two-dimensional nanocrystals produced by exfoliation of Ti₃AlC₂[J]. Advanced Materials (Deerfield Beach, Fla), 2011, 23(37): 4248-4253.
6	XU M, LEI S L, QI J, et al. Opening magnesium storage capability of two-dimensional MXene by intercalation of cationic surfactant[J]. ACS Nano, 2018, 12(4): 3733-3740.
7	KAZEMI S A, WANG Y. Super strong 2D titanium carbide MXene-based materials: A theoretical prediction[J]. Journal of Physics Condensed Matter: an Institute of Physics Journal, 2020, 32(11): doi: 10.1088/1361-648X/ab5bd8.
8	SHUCK C E, GOGOTSI Y. Taking MXenes from the lab to commercial products[J]. Chemical Engineering Journal, 2020, 401: doi: 10.1016/j.cej.2020.125786.
9	WU Y J, SUN Y J, ZHENG J F, et al. MXenes: Advanced materials in potassium ion batteries[J]. Chemical Engineering Journal, 2021, 404: doi: 10.1016/j.cej.2020.126565.
10	ALHABEB M, MALESKI K, ANASORI B, et al. Guidelines for synthesis and processing of two-dimensional titanium carbide (Ti₃C₂Tx MXene)[J]. Chemistry of Materials, 2017, 29(18): 7633-7644.
11	YU H L, LIN W, ZHANG Y F, et al. Exploring the potentials of Ti₃N₂ and Ti₃N₂X₂ (X = O, F, OH) monolayers as anodes for Li or non-Li ion batteries from first-principles calculations[J]. RSC Advances, 2019, 9(69): 40340-40347.
12	ANASORI B, LUKATSKAYA M R, GOGOTSI Y. 2D metal carbides and nitrides (MXenes) for energy storage[J]. Nature Reviews Materials, 2017, 2: doi: 10.1038/natrevmats.2016.98.
13	BARSOUM M W, RADOVIC M. Elastic and mechanical properties of the MAX phases[J]. Annual Review of Materials Research, 2011, 41: 195-227.
14	PERSSON P O Å, ROSEN J. Current state of the art on tailoring the MXene composition, structure, and surface chemistry[J]. Current Opinion in Solid State and Materials Science, 2019, 23(6): doi: 10.1016/j.cossms.2019.100774.
15	NAGUIB M, HALIM J, LU J, et al. New two-dimensional niobium and vanadium carbides as promising materials for Li-ion batteries[J]. Journal of the American Chemical Society, 2013, 135(43): 15966-15969.
16	YANG Z F, ZHENG Y P, LI W L, et al. Investigation of two-dimensional HF-based MXenes as the anode materials for Li/Na-ion batteries: A DFT study[J]. Journal of Computational Chemistry, 2019, 40(13): 1352-1359.
17	YANG E, JI H, KIM J, et al. Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries[J]. Physical Chemistry Chemical Physics: PCCP, 2015, 17(7): 5000-5005.
18	LI H, LIU A M, REN X F, et al. A black phosphorus/Ti₃C₂ MXene nanocomposite for sodium-ion batteries: A combined experimental and theoretical study[J]. Nanoscale, 2019, 11(42): 19862-19869.
19	FANG Y Z, LIAN R Q, LI H P, et al. Induction of planar sodium growth on MXene (Ti₃C₂Tx)-modified carbon cloth hosts for flexible sodium metal anodes[J]. ACS Nano, 2020, 14(7): 8744-8753.
20	WANG X, WANG J, QIN J W, et al. Surface charge engineering for covalently assembling three-dimensional MXene network for all-climate sodium ion batteries[J]. ACS Applied Materials & Interfaces, 2020, 12(35): 39181-39194.
21	WU Y T, NIE P, WU L Y, et al. 2D MXene/SnS₂ composites as high-performance anodes for sodium ion batteries[J]. Chemical Engineering Journal, 2018, 334: 932-938.
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): doi: 10.1063/1.3382344.
23	DRONSKOWSKI R, BLOECHL P E. Crystal orbital Hamilton populations (COHP): Energy-resolved visualization of chemical bonding in solids based on density-functional calculations[J]. The Journal of Physical Chemistry, 1993, 97(33): 8617-8624.
24	ZHANG W S, CHEN J, LIU S Y, et al. Atomic-scale investigation of electronic properties and Na storage performance of Ti₃C₂Tx-MXene bilayers with various terminations[J]. Applied Surface Science, 2021, 567: doi: 10.1016/j.apsusc.2021.150735.
25	ZHANG W S, LIU S Y, CHEN J, et al. Exploring the potentials of Ti₃C_iN_2- iTx (i=0, 1, 2)-MXene for anode materials of high-performance sodium-ion batteries[J]. ACS Applied Materials & Interfaces, 2021, 13(19): 22341-22350.
26	XU E Z, ZHANG Y, WANG H, et al. Ultrafast kinetics net electrode assembled via MoSe₂/MXene heterojunction for high-performance sodium-ion batteries[J]. Chemical Engineering Journal, 2020, 385: doi: 10.1016/j.cej.2019.123839.
27	ZHAO M Q, XIE X Q, REN C E, et al. Hollow MXene spheres and 3D macroporous MXene frameworks for Na-ion storage[J]. Advanced Materials, 2017, 29(37): doi: 10.1002/adma.201702410.

异质结构	层间距/nm	COHP		费米能级附近积分值/electrons
异质结构	层间距/nm	O—Na	S/Se—Na	费米能级附近积分值/electrons
MoS₂/MXene	1.89	-0.597	-0.697	6.046
MoSe₂/MXene	1.69	-0.625	-0.754	8.848

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[2]	Qiannan LIU, Weiping HU, Zhe HU. Research progress of phosphorus-based anode materials for sodium-ion batteries [J]. Energy Storage Science and Technology, 2022, 11(4): 1201-1210.
[3]	Tiezhu GUO, Di ZHOU, Chuanfang ZHANG. Strategies for improving MXene colloidal stability and impact on their supercapacitor performance [J]. Energy Storage Science and Technology, 2022, 11(4): 1165-1174.
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[7]	Dewang SUN, Bizhi JIANG, Tao YUAN, Shiyou ZHENG. Research progress of titanium niobium oxide used as anode of lithium-ion batteries [J]. Energy Storage Science and Technology, 2021, 10(6): 2127-2143.
[8]	Yuexia LI, Quanbing LIU. Application of MXene-based nanomaterials in electrocatalysis for oxygen reduction reaction [J]. Energy Storage Science and Technology, 2021, 10(6): 1918-1930.
[9]	Qiang CHEN, Min LI, Jingfa LI. Application of Prussian blue analogs and their derivatives in potassium ion batteries [J]. Energy Storage Science and Technology, 2021, 10(3): 1002-1015.
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[11]	Guangling WEI, Ying JIANG, Jiahui ZHOU, Ziheng WANG, Yongxin HUANG, Man XIE, Feng WU. Research progress on metal oxides/sulfides/selenides anode materials of sodium ion batteries [J]. Energy Storage Science and Technology, 2020, 9(5): 1318-1326.
[12]	MA Tengfei, MA Chao, SUN Rui, JI Hongmei, YANG Gang. Freeze-drying assisted synthesis of mno/reduced graphene composite and the improved rate cyclic performance for lithium ion batteries [J]. Energy Storage Science and Technology, 2020, 9(4): 1044-1051.
[13]	ZHOU Junhua, LUO Fei, CHU Geng, LIU Bonan, LU Hao, ZHENG Jieyun, LI Hong, HUANG Xuejie, CHEN Liquan. Research progress on nano silicon-carbon anode materials for lithium ion battery [J]. Energy Storage Science and Technology, 2020, 9(2): 569-582.
[14]	LI Zhendong, WANG Zhenhua, ZHANG Shilong, FU Chunlin. Research progress of MOFs and its derivatives as electrode materials for lithium ion batteries [J]. Energy Storage Science and Technology, 2020, 9(1): 18-24.
[15]	LIU Xingwen, HE Jinxin, WANG Hailin, JIN Chengyou, MIAO Yonghua, XUE Chi. Preparation and electrochemical performance of F-doped SiO@C composite material [J]. Energy Storage Science and Technology, 2019, 8(S1): 56-59.