2D Hydrogenated graphene-like borophene as a high capacity anode material for improved Li/Na ion batteries: A first principles study

Sun, 2016, Promises and challenges of nanomaterials for lithium-based rechargeable batteries, Nat Energy, 1, 16071, 10.1038/nenergy.2016.71 Xu, 2017, Recent progress in graphite intercalation compounds for rechargeable metal (Li, Na, K, Al)-ion batteries, Adv. Sci., 4, 10.1002/advs.201700146 Liu, 2017, Porous two-dimensional materials for energy applications: innovations and challenges, Mater. Today Energy, 79, 10.1016/j.mtener.2017.08.006 Shi, 2016, Hierarchical nanotubes assembled from MoS2-carbon monolayer sandwiched superstructure nanosheets for high-performance sodium ion batteries, Nano Energy, 22, 27, 10.1016/j.nanoen.2016.02.009 Thackeray, 2012, Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries, Energy Environ. Sci., 5, 7854, 10.1039/c2ee21892e Novoselov, 2016, 2D materials and van Der Waals heterostructures, Science (80-. )., 353, 10.1126/science.aac9439 Wang, 2015, Van Der Waals heterostructures: stacked 2D materials shed light, Nat. Mater., 264, 10.1038/nmat4218 Geim, 2013, Van Der Waals heterostructures, Nature, 419, 10.1038/nature12385 Xu, 2013, Graphene-like two-dimensional materials, Chem. Rev., 3766, 10.1021/cr300263a Tang, 2017, Recent advances in noble metal-based nanocomposites for electrochemical reactions, Mater. Today Energy, 115, 10.1016/j.mtener.2017.09.005 Zhu, 2017, An extremely active and durable Mo2C/graphene-like carbon based electrocatalyst for hydrogen evolution reaction, Mater. Today Energy, 6, 230, 10.1016/j.mtener.2017.10.006 Hwang, 2011, MoS2 nanoplates consisting of disordered graphene-like layers for high rate lithium battery anode materials, Nano Lett., 11, 4826, 10.1021/nl202675f Eftekhari, 2017, Molybdenum diselenide (MoSe2) for energy storage, catalysis, and optoelectronics, Appl. Mater. Today, 8, 1, 10.1016/j.apmt.2017.01.006 Hu, 2015, 2D electrides as promising anode materials for Na-ion batteries from first-principles study, ACS Appl. Mater. Interfaces, 7, 24016, 10.1021/acsami.5b06847 Zhou, 2017, Graphene-based electrochemical capacitors with integrated high-performance, Mater. Today Energy, 6, 181, 10.1016/j.mtener.2017.09.015 Samad, 2016, First principles study of a SnS2/graphene heterostructure: a promising anode material for rechargeable Na ion batteries, J. Mater. Chem. A, 4, 14316, 10.1039/C6TA05739J Samad, 2017, Superionic and electronic conductivity in monolayer W2C: ab initio predictions, J. Mater. Chem. A, 5, 11094, 10.1039/C7TA01177F Cakır, 2016, Mo2C as a high capacity anode material: a first-principles study, J. Mater. Chem. A, 4, 6029, 10.1039/C6TA01918H Liu, 2017, Recent advances of supercapacitors based on two-dimensional materials, Appl. Mater. Today, 8, 104, 10.1016/j.apmt.2017.05.002 Mortazavi, 2017, Theoretical realization of Mo2P; a novel stable 2D material with superionic conductivity and attractive optical properties, Appl. Mater. Today, 9 Sengupta, 2017, Lithium and sodium adsorption properties of monolayer antimonene, Mater. Today Energy, 5, 347, 10.1016/j.mtener.2017.08.002 Novoselov, 2004, Electric field effect in atomically thin carbon films, Science, 306, 666, 10.1126/science.1102896 Geim, 2007, The rise of graphene, Nat. Mater., 6, 183, 10.1038/nmat1849 Li, 2015, Graphene-nanowall-decorated carbon felt with excellent electrochemical activity toward VO2 + /VO2+ couple for all vanadium redox flow battery, Adv. Sci., 3 Roome, 2014, Beyond graphene: stable elemental monolayers of silicene and germanene, ACS Appl. Mater. Interfaces, 6, 7743, 10.1021/am501022x Zhang, 2017, Two-dimensional boron: structures, properties and applications, Chem. Soc. Rev., 46, 6746, 10.1039/C7CS00261K Yang, 2017, B40 cluster stability, reactivity, and its planar structural precursor, Nanoscale, 9, 1805, 10.1039/C6NR09385J Kondo, 2017, Recent progress in boron nanomaterials, Sci. Technol. Adv. Mater., 18, 780, 10.1080/14686996.2017.1379856 Zhang, 2016, Could borophene be used as a promising anode material for high-performance lithium ion battery?, ACS Appl. Mater. Interfaces, 8, 22175, 10.1021/acsami.6b05747 Mannix, 2015, Synthesis of borophenes: anisotropic, two-dimensional boron polymorphs, Science (80-. )., 350, 1513, 10.1126/science.aad1080 Feng, 2016, Experimental realization of two-dimensional boron sheets, Nat. Chem., 8, 563, 10.1038/nchem.2491 Li, 2017, The high hydrogen storage capacities of Li-decorated borophene, Comput. Mater. Sci., 137, 119 Rao, 2017, Ultrahigh energy storage and ultrafast ion diffusion in borophene-based anodes for rechargeable metal ion batteries, J. Mater. Chem. A, 5, 2328, 10.1039/C6TA09730H Chen, 2018, First principles study of P-doped borophene as anode materials for lithium ion batteries, Appl. Surf. Sci., 427, 198, 10.1016/j.apsusc.2017.08.178 Jena, 2017, Borophane as a benchmate of graphene: a potential 2D material for anode of Li and Na-ion batteries, ACS Appl. Mater. Interfaces, 9, 16148, 10.1021/acsami.7b01421 Mortazavi, 2017, Flat borophene films as anode materials for Mg, Na or Li-ion batteries with ultra high capacities: a first-principles study, Appl. Mater. Today, 8, 60, 10.1016/j.apmt.2017.04.010 Izadi Vishkayi, 2017, Current-voltage characteristics of borophene and borophane sheets, Phys. Chem. Chem. Phys., 19, 21461, 10.1039/C7CP03873A Xiang, 2017, Metallic borophene polytypes as lightweight anode materials for non-lithium-ion batteries, Phys. Chem. Chem. Phys., 19, 24945, 10.1039/C7CP04989G Zhang, 2017, Borophene as efficient sulfur hosts for lithium–sulfur batteries: suppressing shuttle effect and improving conductivity, J. Phys. Chem. C, 121, 15549, 10.1021/acs.jpcc.7b03741 Liu, 2017, All-carbon-based porous topological semimetal for Li-ion battery anode material, Proc. Natl. Acad. Sci., 114, 651, 10.1073/pnas.1618051114 Kulish, 2017, Surface reactivity and vacancy defects in single-layer borophene polymorphs, Phys. Chem. Chem. Phys., 19, 11273, 10.1039/C7CP00637C Khanifaev, 2017, The interaction of halogen atoms and molecules with borophene, Phys. Chem. Chem. Phys., 19, 28963, 10.1039/C7CP05793H Penev, 2016, Can two-dimensional boron superconduct?, Nano Lett., 16, 2522, 10.1021/acs.nanolett.6b00070 Sadeghzadeh, 2018, Borophene sheets with in-plane chain-like boundaries; a reactive molecular dynamics study, Comput. Mater. Sci., 143, 1, 10.1016/j.commatsci.2017.10.047 Izadi Vishkayi, 2017, Edge-dependent electronic and magnetic characteristics of freestanding β 12-borophene nanoribbons, Nano-Micro Lett., 10, 14, 10.1007/s40820-017-0167-z Sadeghzadeh, 2017, The creation of racks and nanopores creation in various allotropes of boron due to the mechanical loads, Superlattices Microstruct., 111, 1145, 10.1016/j.spmi.2017.08.019 Mortazavi, 2016, Mechanical responses of borophene sheets: a first-principles study, Phys. Chem. Chem. Phys., 18, 27405, 10.1039/C6CP03828J Adamska, 2017, Fine-tuning the optoelectronic properties of freestanding borophene by strain, ACS Omega, 2, 8290, 10.1021/acsomega.7b01232 Nishino, 2017, Formation and characterization of hydrogen boride sheets derived from MgB2 by cation exchange, J. Am. Chem. Soc., 139, 13761, 10.1021/jacs.7b06153 Jiao, 2016, Two-dimensional boron hydride sheets: high stability, massless dirac fermions, and excellent mechanical properties, Angew. Chem., 128, 10448, 10.1002/ange.201604369 Zhang, 2016, Borophene as an extremely high capacity electrode material for Li-ion and Na-ion batteries, Nanoscale, 8, 15340, 10.1039/C6NR04186H Guo, 2008, Nanostructured materials for electrochemical energy conversion and storage devices, Adv. Mater., 20, 2878, 10.1002/adma.200800627 Kresse, 1996, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B, 54, 11169, 10.1103/PhysRevB.54.11169 Perdew, 1996, Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865 Kresse, 1999, From ultrasoft pseudopotentials to the projector augmented – wave method, Phys. Rev. B, 59, 1758, 10.1103/PhysRevB.59.1758 Bučko, 2010, Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections, J. Phys. Chem. A, 114, 11814, 10.1021/jp106469x Wang, 2014, Van Der Waals density functional study of the energetics of alkali metal intercalation in graphite, RSC Adv., 4, 4069, 10.1039/C3RA47187J Grimme, 2006, Semiempirical GGA-type density functional constructed with a long-range dispersion correction, J. Comput. Chem., 27, 1787, 10.1002/jcc.20495 Tang, 2009, A grid-based bader analysis algorithm without lattice bias, J. Phys. Condens. Matter., 21, 84204, 10.1088/0953-8984/21/8/084204 Aydinol, 1997, Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides, Phys. Rev. B, 56, 1354, 10.1103/PhysRevB.56.1354 Koudriachova, 2003, Diffusion of Li-ions in rutile. An ab initio study, Solid State Ion., 157, 35, 10.1016/S0167-2738(02)00186-8 Tarascon, 2001, Issues and challenges facing rechargeable lithium batteries, Nature, 414, 359, 10.1038/35104644 Yang, 2009, Nanostructures and lithium electrochemical reactivity of lithium titanites and titanium oxides: a review, J. Power Sources, 588, 10.1016/j.jpowsour.2009.02.038 Mortazavi, 2016, Application of silicene, germanene and stanene for Na or Li ion storage: a theoretical investigation, Electrochim. Acta, 213, 865, 10.1016/j.electacta.2016.08.027 Zhao, 2014, The potential application of phosphorene as an anode material in Li-ion batteries, J. Mater. Chem. A, 2, 19046, 10.1039/C4TA04368E Mortazavi, 2016, Borophene as an anode material for Ca, Mg, Na or Li ion storage: a first-principle study, J. Power Sources, 329, 456, 10.1016/j.jpowsour.2016.08.109 Uthaisar, 2010, Edge effects on the characteristics of Li diffusion in graphene, Nano Lett., 10, 2838, 10.1021/nl100865a Makaremi, 2018, Carbon ene-yne graphyne monolayer as an outstanding anode material for Li/Na ion batteries, Appl. Mater. Today, 10, 115, 10.1016/j.apmt.2017.12.008 Tritsaris, 2013, Adsorption and diffusion of lithium on layered silicon for Li-ion storage, Nano Lett., 13, 2258, 10.1021/nl400830u Li, 2012, Enhanced Li adsorption and diffusion on MoS2 zigzag nanoribbons by edge effects: a computational study, J. Phys. Chem. Lett., 3, 2221, 10.1021/jz300792n Er, 2014, Ti₃C2 MXene as a high capacity electrode material for metal (Li, Na, K, Ca) ion batteries, ACS Appl. Mater. Interfaces, 6, 11173, 10.1021/am501144q Rong, 2015, Materials design rules for multivalent ion mobility in intercalation structures, Chem. Mater., 27, 6016, 10.1021/acs.chemmater.5b02342 Olson, 2006, Defect chemistry, surface structures, and lithium insertion in anatase TiO2, J. Phys. Chem. B, 110, 9995, 10.1021/jp057261l Persson, 2010, Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations, Phys. Rev. B, 82, 125416, 10.1103/PhysRevB.82.125416