A novel SnC/graphene heterostructure as an efficient host material for Li- and Na-ion batteries: computational insight

Abstract

The rapid growth of technologies has influenced our daily lives in building efficient energy storage systems such as lithium-ion batteries (LIBs) for various electric automobiles and portable electronic devices. Graphite, the commercial anode material for LIBs, has several limitations including low lithium storage capacity (372 mAh g^-1), low power rate capability, and sluggish charging for applications in grids and heavy electric vehicles. Herein, we propose a novel SnC/graphene heterostructure (SnC/G-H) as a potential anode material for LIBs and sodium-ion batteries, supported by first-principles calculations. The graphene layer in the SnC/G-H model provides high mechanical stability and electrical conductivity, enhancing device application and potentially solving the structural issues of the SnC monolayer. SnC/G-H serves as an excellent Li/Na host material, offering low average voltages (0.34-0.39 V), impressive Li/Na storage capacities of 870 mAh g^-1 (exceeding those of pristine SnC and graphite), and minimal activation energy barriers of 0.043/0.079 eV, which promote efficient lithiation/delithiation and sodiation/desodiation processes. These enthralling findings indicate that the SnC/G-H could serve as an efficient host material for rechargeable LIBs and sodium-ion batteries.

Keywords

Heterostructure / graphene / charging/discharging / first-principles calculation / Li/Na-ion batteries

References

[1] Peng Q,Eid K.Vanadium carbide (V₄C₃) MXene as an efficient anode for Li-ion and Na-ion batteries.Nanomaterials2022;12:2825 PMCID:PMC9416528

[2] Zhang L,Yang M.High-safety separators for lithium-ion batteries and sodium-ion batteries: advances and perspective.Energy Storage Mater2021;41:522-45

[3] Zhang X,Luo L,Du Z.A review on thermal management of lithium-ion batteries for electric vehicles.Energy2022;238:121652

[4] Fan E,Wang Z.Sustainable recycling technology for Li-ion batteries and beyond: challenges and future prospects.Chem Rev2020;120:7020-63

[5] Yu X,Wang X,Feng J.Metallic B₂C monolayer as a promising anode material for Li/Na ion storage.Chem Eng J2021;406:126812

[6] Wu F,Yu Y.Guidelines and trends for next-generation rechargeable lithium and lithium-ion batteries.Chem Soc Rev2020;49:1569-614

[7] Aurbach D,Weissman I,Ein-eli Y.On the correlation between surface chemistry and performance of graphite negative electrodes for Li ion batteries.Electrochim Acta1999;45:67-86

[8] Abraham KM.How comparable are sodium-ion batteries to lithium-ion counterparts?.ACS Energy Lett2020;5:3544-7

[9] Yoshio M,Fukuda K.Spherical carbon-coated natural graphite as a lithium-ion battery-anode material.Angew Chem Int Ed2003;42:4203-6

[10] Rehman J,Butt M,An Dinh V.First principles predictions of Na and K storage in layered SnSe₂.Appl Surf Sci2021;566:150522

[11] Ghani A,Murtaza A.Bi-C monolayer as a promising 2D anode material for Li, Na, and K-ion batteries†.Phys Chem Chem Phys2023;25:4980-6

[12] Ren X,Mcculloch WD.MoS₂ as a long-life host material for potassium ion intercalation.Nano Res2017;10:1313-21

[13] Jiang H,Ren Y,Wu M.Ab initio prediction and characterization of phosphorene-like SiS and SiSe as anode materials for sodium-ion batteries.Sci Bull2017;62:572-8

[14] Rehman J,Butt MK.An overview of 2D metal sulfides and carbides as Na host materials for Na-ion batteries.Chem Eng J2023;461:141924

[15] Yang C,Zhang X.Is graphite nanomesh a promising anode for the Na/K-Ions batteries?.Carbon2021;176:242-52

[16] Wen Y,Zhu Y.Expanded graphite as superior anode for sodium-ion batteries.Nat Commun2014;5:4033

[17] Kim HJ,Choi JU.Long life anode material for potassium ion batteries with high-rate potassium storage.Energy Storage Mater2021;40:197-208

[18] Cai T,Kumar P.Overlooked challenges of interfacial chemistry upon developing high energy density silicon anodes for lithium-ion batteries.Mater Sci Eng R Rep2024;161:100854

[19] Peng Q,Ullah M.Anchoring of K and Na on the surface of a novel SiC monolayer: first-principles predictions.J Energy Storage2024;104:114435

[20] Qu B,Ji G.Layered SnS₂-reduced graphene oxide composite-a high-capacity, high-rate, and long-cycle life sodium-ion battery anode material.Adv Mater2014;26:3854-9

[21] Lin J,Xiang C.Graphene nanoribbon and nanostructured SnO₂ composite anodes for lithium ion batteries.ACS Nano2013;7:6001-6

[22] Rehman J,Zheng W.2D SnC sheet with a small strain is a promising Li host material for Li-ion batteries.Mater Today Commun2021;26:101768

[23] Rehman J,Laref A.Adsorption and diffusion of potassium on 2D SnC sheets for potential high-performance anodic applications of potassium-ion batteries.ChemElectroChem2020;7:3832-8

[24] Butt M, Muhammad Zeeshan H, An Dinh V, Zhao Y, Wang S, Jin K. Monolayer SnC as anode material for Na ion batteries.Comput Mater Sci2021;197:110617

[25] Mei J,Sun Z.2D/2D heterostructures: rational design for advanced batteries and electrocatalysis.Energy Environ Mater2022;5:115-32

[26] Wang S,Guo X.2D material‐based heterostructures for rechargeable batteries.Adv Energy Mater2022;12:2100864

[27] Wang J,Lu B.Nature of novel 2D van der Waals heterostructures for superior potassium ion batteries.Adv Energy Mater2020;10:2000884

[28] Khan A,Wu B,Sofer Z.Atomically thin nanosheets confined in 2D heterostructures: metal-ion batteries prospective.Adv Energy Mater2021;11:2100451

[29] Zheng X,Chen L,Tao Y.Metal sulfides/graphene nanocomposites: an overview of preparation and applications.Recent Pat Chem Eng2013;6:152-60

[30] Wang Q,Zhang C.Interlayer-expanded metal sulfides on graphene triggered by a molecularly self-promoting process for enhanced lithium ion storage.ACS Appl Mater Interfaces2017;9:40317-23

[31] Vahidmohammadi A,Mojtabavi M,Beidaghi M.2D titanium and vanadium carbide MXene heterostructures for electrochemical energy storage.Energy Storage Mater2021;41:554-62

[32] Pomerantseva E.Two-dimensional heterostructures for energy storage.Nat Energy2017;2:1-6

[33] Liu H,Deng L,Guo K.Preparation of ultrathin 2D MoS₂/graphene heterostructure assembled foam-like structure with enhanced electrochemical performance for lithium-ion batteries.Electrochim Acta2016;206:184-91

[34] Mikhaleva NS,Kuzubov AA.VS₂/Graphene heterostructures as promising anode material for Li-ion batteries.J Phys Chem C2017;121:24179-84

[35] He X,Li Y,Chen W.Theoretical studies of SiC van der Waals heterostructures as anodes of Li-ion batteries.Appl Surf Sci2021;563:150269

[36] Dinda PP.A V₃C₂MXene/graphene heterostructure as a sustainable electrode material for metal ion batteries.J Phys Condens Matter2021;33:175001

[37] Hafner J.Ab-initio simulations of materials using VASP: density-functional theory and beyond.J Comput Chem2008;29:2044-78

[38] Grimme S.Semiempirical GGA-type density functional constructed with a long-range dispersion correction.J Comput Chem2006;27:1787-99

[39] Sanville E,Smith R.Improved grid-based algorithm for Bader charge allocation.J Comput Chem2007;28:899-908

[40] Henkelman G,Jónsson H.A climbing image nudged elastic band method for finding saddle points and minimum energy paths.J Chem Phys2000;113:9901-4

[41] Wang J,Sun M.Graphene, hexagonal boron nitride, and their heterostructures: properties and applications.RSC Adv2017;7:16801-22

[42] Usman M,Tahir MB.First-principles calculations to investigate the effect of Cs-doping in BaTiO₃ for water-splitting application.Solid State Commun2022;355:114920

[43] Dappe YJ,Pou P,Pérez R.Local-orbital occupancy formulation of density functional theory: application to Si, C, and graphene.Phys Rev B2006;73:235124

[44] Huang H,Chi C,Zhang T.Ab initio investigations of orthogonal ScC₂ and ScN₂ monolayers as promising anode materials for sodium-ion batteries†.J Mater Chem A2019;7:8897-904

[45] Rehman J,Yu T,Yang G.A novel 2D VC₄ as a promising Na-host material for Na-ion batteries: computational insights†.J Mater Chem A2024;12:6703-11

[46] Yan X,Ding S,Liu Y.A C₈P monolayer with cross-sp-hybridized phosphorus atoms and ultrahigh energy density as a K-ion battery anode.J Mater Chem A2024;12:30842-9

[47] Yu T,Liu L,Xu H.TiC₃ monolayer with high specific capacity for sodium-ion batteries.J Am Chem Soc2018;140:5962-8

[48] Tang C,Zhang K.Promising anode material BN/VS₂ heterostructure for the Li-ion battery: the first-principles study.Appl Surf Sci2021;564:150468

[49] Liu B,Liao P.Metallic VS₂/graphene heterostructure as an ultra-high rate and high-specific capacity anode material for Li/Na-ion batteries.Phys Chem Chem Phys2021;23:18784-93

[50] Ye XJ,Xiong X,Liu CS.A first-principles study of the BC₃N₂ monolayer and a BC₃N₂/graphene heterostructure as promising anode materials for sodium-ion batteries†.Phys Chem Chem Phys2024;26:11738-45

[51] Zheng H,Abe T.Electrochemical intercalation of lithium into a natural graphite anode in quaternary ammonium-based ionic liquid electrolytes.Carbon2006;44:203-10

[52] Yang Z,Kerisit S.Nanostructures and lithium electrochemical reactivity of lithium titanites and titanium oxides: a review.J Power Sources2009;192:588-98

[53] Vetter J,Wagner M.Ageing mechanisms in lithium-ion batteries.J Power Sources2005;147:269-81

[54] Li Y,Ma F.Blue phosphorene/graphene heterostructure as a promising anode for lithium-ion batteries: a first-principles study with vibrational analysis techniques.J Mater Chem A2019;7:611-20

[55] Bijoy TK,Lee SC.WS₂-graphene van der Waals heterostructure as promising anode material for lithium-ion batteries: a first-principles approach.ACS Omega2024;9:6482-91

[56] Ma J,Niu M.MoO₂ and graphene heterostructure as promising flexible anodes for lithium-ion batteries.Carbon2019;147:357-63

[57] Samad A,Shin Y.First principles study of a SnS₂/graphene heterostructure: a promising anode material for rechargeable Na ion batteries.J Mater Chem A2016;4:14316-23

[58] Kuai Y,Abduryim E.A two-dimensional metallic SnB monolayer as an anode material for non-lithium-ion batteries.Phys Chem Chem Phys2022;24:23737-48

[59] Shi L,Xu A.Ab initio prediction of a silicene and graphene heterostructure as an anode material for Li- and Na-ion batteries.J Mater Chem A2016;4:16377-82

[60] Wasalathilake KC,Fu S,Du A.High capacity and mobility in germanium sulfide/graphene (GeS/Gr) van der Waals heterostructure as anode materials for sodium-ion batteries: a first-principles investigation.Appl Surf Sci2021;536:147779