二维磁性材料由于载流子迁移率、机械强度和热导率等独特的性质在许多应用中显示出巨大的前景。基于密度泛函理论,从电化学的角度对二维磁性材料CrN单层的储钠行为进行了理论研究,并探究了磁性质与钠含量的关系。研究结果表明,CrN单层对钠离子的最大吸附能为-0.78eV,在该位点上,钠离子的扩散势垒约为0.45eV。在较低的开路电压0.38V下,可以稳定容纳4个钠原子,理论容量为406mAh/g。随着钠离子的嵌入,居里温度和交换相互作用逐渐减弱,但不影响CrN单层的铁磁构型。
The unique properties of two-dimensional magnetic materials,such as carrier mobility,mechanical strength,and thermal conductivity,make them highly promising for a wide range of applications.The sodium storage behavior of CrN monolayer was theoretically investigated using density functional theory from an electrochemical perspective,and the correlation between magnetic properties and sodium content was explored.The results indicated that the maximum adsorption energy of CrN monolayer for sodium ion was -0.78eV,and the diffusion barrier for sodium ion at this site was approximately 0.45eV.At a low open-circuit voltage of 0.38V,the stable accommodation of four sodium atoms yielded a theoretical capacity of 406mAh/g.The embedding of sodium ions leaded to a gradual weakening of the Curie temperature and exchange interaction in the CrN monolayer,while not affecting its ferromagnetic configuration.
[1] Nayak P K,Yang L,Brehm W,et al.From lithium-ion to sodium-ion batteries:advantages,challenges,and surprises[J].Angewandte Chemie International Edition,2018,57(1):102-120.
[2] Wasalathilake K C,Li H,Xu L,et al.Recent advances in graphene based materials as anode materials in sodium-ion batteries[J].Journal of Energy Chemistry,2020,42:91-107.
[3] Lee S,Cho J.Critical requirements for rapid charging of rechargeable Al-and Li-ion batteries[J].Angewandte Chemie International Edition,2015,33(54):9452-9455.
[4] Pomerantseva E,Gogotsi Y.Two-dimensional heterostructures for energy storage[J].Nature Energy,2017,2(7):1-6.
[5] Rojaee R,Shahbazian-Yassar R.Two-dimensional materials to address the lithium battery challenges[J].ACS Nano,2020,14(3):2628-2658.
[6] Wang S,Wang B,Bo T,et al.Theoretical investigation of Ti2B monolayer as powerful anode material for Li/Na batteries with high storage capacity[J].Applied Surface Science,2021,538:148048.
[7] Chen H,Mu Z,Li Y,et al.SnSe 2 nanocrystals coupled with hierarchical porous carbon microspheres for long-life sodium ion battery anode[J].Science China Materials,2019,63(4):483-491.
[8] Putungan D B,Lin S-H,Kuo J L.Metallic VS2 monolayer polytypes as potential sodium-ion battery anode via ab initio random structure searching[J].ACS Applied Materials Interfaces,2016,8(29):18754-18762.
[9] Bo T,Liu P,Xu J,et al.Hexagonal Ti2B2 monolayer:a promising anode material offering high rate capability for Li-ion and Na-ion batteries[J].Physical Chemistry Chemical Physics,2018,20(34):22168-22178.
[10] Mbomekalle I M,Keita B,Nierlich M,et al.Structure,magnetism,and electrochemistry of the multinickel polyoxoanions [Ni6As3W24O94(H2O)2]17-,[Ni3Na(H2O)2(AsW9O34)2]11-,and [Ni4Mn2P3W24O94(H2O)2]17[J].2003,42(17):5143-5152.
[11] Luo H,Yu P,Li G,et al.Topological quantum materials for energy conversion and storage[J].Nature Reviews Physics,2022,4(9):611-624.
[12] Neubeck S,Ponomarenko L A,Freitag F,et al.From one electron to one hole:quasiparticle counting in graphene quantum dots determined by electrochemical and plasma etching[J].Small (Weinheim an der Bergstrasse,Germany),2010,6(14):1469-1473.
[13] Zhao X,Wang P,Lv E,et al.Screening MXenes for novel anode material of lithium-ion batteries with high capacity and stability:a DFT calculation[J].Applied Surface Science,2021,569:151050.
[14] Chen Z,Lv W,Kang F,et al.Theoretical investigation of the electrochemical performance of transition metal nitrides for lithium-sulfur batteries[J].The Journal of Physical Chemistry C,2019,123(41):25025-25030.
[15] Salimi P,Norouzi O,Pourhoseini S E M,et al.Magnetic biochar obtained through catalytic pyrolysis of macroalgae:a promising anode material for Li-ion batteries[J].Renewable Energy,2019,140:704-714.
[16] Ma P,Shu J,Zhao X,et al.The CrBr3 monolayer:two dimension sodium ion battery anode material to characterize state-of-charge by magnetism[J].Applied Surface Science,2023,623:157074.
[17] Hafner J J J O C C.Ab-initio simulations of materials using VASP:density-functional theory and beyond[J].2008,29(13):2044-2078.
[18] 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.
[19] Himmetoglu B,Floris A,De Gironcoli S,et al.Hubbard-corrected DFT energy functionals:the LDA+ U description of correlated systems[J].International Journal of Quantum Chemistry,2014,114(1):14-49.
[20] Herwadkar A,Lambrecht W R.Electronic structure of CrN:a borderline Mott insulator[J].Physical Review B,2009,79(3):035125.
[21] Monkhorst H J,Pack J D.Special points for Brillouin-zone integrations[J].Physical Review B,1976,13(12):5188.
[22] 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.
[23] Kuklin A V,Kuzubov A A,Kovaleva E A,et al.Two-dimensional hexagonal CrN with promising magnetic and optical properties:a theoretical prediction[J].Nanoscale,2017,9(2):621-630.
[24] Modarresi M,Mogulkoc A,Mogulkoc Y,et al.Lateral spin valve based on the two-dimensional CrN/P/CrN heterostructure[J].Nanoscale,2019,11(6):064015.
[25] Slater J C.The electronic structure of metals[J].Reviews of Modern Physics,1934,6(4):209.
[26] Li N,Fan J.Computational insights into modulating the performance of MXene based electrode materials for rechargeable batteries[J].Nanotechnology,2021,32(25):252001.
[27] Liu C,Fu H,Pei Y,et al.Understanding the electrochemical potential and diffusivity of MnO/C nanocomposites at various charge/discharge states[J].Journal of Materials Chemistry A,2019,7(13):7831-7842.
[28] Zhang X,Yu Z,Wang S S,et al.Theoretical prediction of MoN2 monolayer as a high capacity electrode material for metal ion batteries[J].Journal of Materials Chemistry A,2016,4(39):15224-15231.
[29] Shen C(Ed).Microscopy and microanalysis for lithium-ion batteries (1st Ed)[M].Boca Raton:CRC Press,2023:215-250.
[30] Xiao X,Yu H,Jin H,et al.Salt-templated synthesis of 2D metallic MoN and other nitrides[J].ACS Nano,2017,11(2):2180-2186.
[31] Sun W,Wang Y J N.Graphene-based nanocomposite anodes for lithium-ion batteries[J].2014,6(20):11528-11552.
[32] Kübler J,Fecher G,Felser C.Understanding the trend in the Curie temperatures of Co2-based Heusler compounds:Ab initio calculations[J].Physical Review B,2007,76(2):024414.
[33] Zhang S,Li Y,Zhao T,et al.Robust ferromagnetism in monolayer chromium nitride[J].Scientific Reports,2014,4(1):5241.
[34] Jiang J,Liang Q,Meng R,et al.Exploration of new ferromagnetic,semiconducting and biocompatible Nb3X8 (X=Cl,Br or I) monolayers with considerable visible and infrared light absorption[J].Nanoscale,2017,9(9):2992-3001.
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