Na-ion batteries based on the inorganic BN nanocluster anodes: DFT studies

Journal of Molecular Graphics and Modelling - Tập 74 - Trang 1-7 - 2017
K. Nejati1, A. Hosseinian2, A. Bekhradnia3, E. Vessally1, L. Edjlali4
1Department of Chemistry, Payame Noor University, Tehran, Iran
2Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran
3Pharmaceutical Sciences Research Center, Department of Medicinal Chemistry, Mazandaran University of Medical Sciences, Sari, Iran
4Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran

Tài liệu tham khảo

Slater, 2013, Sodium-ion batteries, Adv. Funct. Mater., 23, 947, 10.1002/adfm.201200691 2012 2012 Ghouri, 2016, The (2×2) tunnels structured manganese dioxide nanorods with α phase for lithium air batteries, Superlattices Microstruct., 90, 184, 10.1016/j.spmi.2015.12.012 Barker, 2003, A sodium-ion cell based on the fluorophosphate compound NaVPO4F, Electrochem. Solid-State Lett., 6, A1, 10.1149/1.1523691 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 Hu, 2016, Boron substituted Na3V2(P1-xBxO4)3 cathode materials with enhanced performance for sodium-ion batteries, Adv. Sci., 3, 1600112, 10.1002/advs.201600112 Hu, 2016, NaV3 (PO4)3/C nanocomposite as novel anode material for Na-ion batteries with high stability, Nano Energy, 26, 382, 10.1016/j.nanoen.2016.05.050 Wang, 2017, An α-CrPO4-type NaV3 (PO4)3 anode for sodium-ion batteries with excellent cycling stability and the exploration of sodium storage behavior, J. Mater. Chem. A Palomares, 2012, Na-ion batteries, recent advances and present challenges to become low cost energy storage systems, Energy Environ. Sci., 5, 5884, 10.1039/c2ee02781j Landi, 2009, Energy Environ. Sci., 2, 638, 10.1039/b904116h Beheshtian, 2012, Interaction of small molecules (NO, H2, N2, and CH4) with BN nanocluster surface, Struct. Chem., 23, 1567, 10.1007/s11224-012-9970-9 Salari, 2017, Are the inorganic B24N24, Al24N24 B24P24 and Al24P24 nanoclusters synthesizable or not? A DFT study, Inorg. Chim. Acta, 456, 18, 10.1016/j.ica.2016.11.006 Bariş Malcioğlu, 2005, Stability of C60 chains: molecular dynamics simulations, J. Mol. Graphics Modell., 23, 367, 10.1016/j.jmgm.2004.11.002 Bagheri, 2013, DFT study of NO2 adsorption on the AlN nanocones, Comp. Theor. Chem., 1008, 20, 10.1016/j.comptc.2012.12.011 Hadipour, 2015, Theoretical study on the Al-doped ZnO nanoclusters for CO chemical sensors, J. Phys. Chem. C, 119, 6398, 10.1021/jp513019z Khataee, 2017, Molecular dynamics simulation of salt rejection through silicon carbide nanotubes as a nanostructure membrane, J. Mol. Graphics Modell., 71, 176, 10.1016/j.jmgm.2016.11.017 Peyghan, 2014, DFT study of NH3 adsorption on pristine, Ni-and Si-doped graphynes, Phys. Lett. A, 378, 2184, 10.1016/j.physleta.2014.05.016 Beheshtian, 2013, Sensing behavior of Al and Si doped BC3 graphenes to formaldehyde, Sens. Actuators B: Chem., 181, 829, 10.1016/j.snb.2013.02.086 Mahdavifar, 2014, Theoretical prediction of maximum capacity of C80 and Si80 fullerenes for noble gas storage, J. Mol. Graphics Modell., 54, 32, 10.1016/j.jmgm.2014.08.006 Beheshtian, 2012, A first-principles study of H2S adsorption and dissociation on the AlN nanotube, Physica E, 44, 1963, 10.1016/j.physe.2012.06.003 Beheshtian, 2012, Hydrogen dissociation on diene-functionalized carbon nanotubes, J. Mol. Model., 19, 255, 10.1007/s00894-012-1542-9 Pannopard, 2008, Structure and electronic properties of DNA–gold–nanotube systems: a quantum chemical analysis, J. Mol. Graphics Modell., 26, 1066, 10.1016/j.jmgm.2007.09.003 Ding, 2011, Electronic structures of porous graphene, BN, and BC2N sheets with one- and two-hydrogen passivations from first principles, J. Phys. Chem. C, 115, 5334, 10.1021/jp110336r Beheshtian, 2012, Nitrate adsorption by carbon nanotubes in the vacuum and aqueous phase, Monatshefte für Chemie/Chemical Monthly, 143, 1623, 10.1007/s00706-012-0738-0 Beheshtian, 2012, Quantum chemical study of fluorinated AlN nano-cage, Appl. Surf. Sci., 259, 631, 10.1016/j.apsusc.2012.07.088 Beheshtian, 2012, A DFT study on the functionalization of a BN nanosheet with PC-X, (PC=phenyl carbamate, X=OCH3, CH3, NH2, NO2 and CN), Appl. Surf. Sci., 268, 436, 10.1016/j.apsusc.2012.12.119 Beheshtian, 2012, Theoretical investigation of C60 fullerene functionalization with tetrazine, Comput. Theor. Chem., 992, 164, 10.1016/j.comptc.2012.05.039 Vessally, 2017, A comparative computational study on the BN ring doped nanographenes, Appl. Surf. Sci., 396, 740, 10.1016/j.apsusc.2016.11.019 Beheshtian, 2012, Functionalization of [60] fullerene with butadienes: a DFT study, Appl. Surf. Sci., 258, 8980, 10.1016/j.apsusc.2012.05.134 Beheshtian, 2013, DFT study on the functionalization of a BN nanotube with sulfamide, Appl. Surf. Sci., 266, 182, 10.1016/j.apsusc.2012.11.128 Peyghan, 2013, A large gap opening of graphene induced by the adsorption of Co on the Al-doped site, J. Mol. Model., 19, 3007, 10.1007/s00894-013-1832-x Zhou, 2012, First-principles study of high-capacity hydrogen storage on graphene with Li atoms, J. Phys. Chem. Solids, 73, 245, 10.1016/j.jpcs.2011.10.035 Jeong, 2016, New approach for enhancing electrical conductivity of electrodeposited Si-based anode material for Li secondary batteries: self-incorporation of nano Cu metal in Si–O–C composite, Nano Energy., 28, 51, 10.1016/j.nanoen.2016.08.022 Jiang, 2016, Biomass carbon micro/nano-structures derived from ramie fibers and corncobs as anode materials for lithium-ion and sodium-ion batteries, Appl. Surf. Sci., 379, 73, 10.1016/j.apsusc.2016.03.204 Shao, 2015, Nano-structured composite of Si/(S-doped-carbon nanowire network) as anode material for lithium-ion batteries, J. Power Sources, 297, 344, 10.1016/j.jpowsour.2015.08.037 Subalakshmi, 2017, CuO nano hexagons, an efficient energy storage material for Li- ion battery application, J. Alloys Compd., 690, 523, 10.1016/j.jallcom.2016.08.157 Chen, 2016, First-principles simulations of lithiation–deformation behavior in silicon nanotube electrodes, Comput. Mater. Sci, 123, 44, 10.1016/j.commatsci.2016.06.007 Peyghan, 2014, A theoretical study of lithium-intercalated pristine and doped carbon nanocones, J. Mex. Chem. Soc., 58, 46 Gurung, 2016, Tin selenide –multi-walled carbon nanotubes hybrid anodes for high performance lithium-ion batteries, Electrochim. Acta, 211, 720, 10.1016/j.electacta.2016.06.065 Lee, 2010, High-power lithium batteries from functionalized carbon-nanotube electrodes, Nat. Nanotechnol., 5, 531, 10.1038/nnano.2010.116 Li, 2015, Si clusters/defective graphene composites as Li-ion batteries anode materials: a density functional study, Appl. Surf. Sci., 345, 337, 10.1016/j.apsusc.2015.03.144 Qie, 2012, Nitrogen-doped porous carbon nanofiber webs as anodes for lithium ion batteries with a superhigh capacity and rate capability, Adv. Mater., 24, 2047, 10.1002/adma.201104634 Wu, 2011, Doped graphene sheets as anode materials with superhigh rate and large capacity for lithium ion batteries, ACS Nano, 5, 5463, 10.1021/nn2006249 Liu, 2013, Feasibility of lithium storage on graphene and its derivatives, J. Phys. Chem. Lett., 4, 1737, 10.1021/jz400491b Hardikar, 2014, Boron doped defective graphene as a potential anode material for Li-ion batteries, Phys. Chem. Chem. Phys., 16, 16502, 10.1039/C4CP01412J Peyghan, 2013, Al-doped graphene-like BN nanosheet as a sensor for para-nitrophenol: DFT study, Superlattices Microstruct., 59, 115, 10.1016/j.spmi.2013.04.005 Ouyang, 2009, First-principles studies on surface electronic structure and stability of LiFePO 4, J. Alloys Compd., 476, 462, 10.1016/j.jallcom.2008.09.028 Beheshtian, 2013, Functionalization of BN nanosheet with N2H4 may be feasible in the presence of Stone–Wales defect, Struct. Chem., 24, 1565, 10.1007/s11224-012-0189-6 Shi, 2012, Direct calculation of Li-ion transport in the solid electrolyte interphase, J. Am. Chem. Soc., 134, 15476, 10.1021/ja305366r Peyghan, 2013, A first-principles study of the adsorption behavior of CO on Al-and Ga-doped single-walled BN nanotubes, Appl. Surf. Sci., 270, 25, 10.1016/j.apsusc.2012.12.008 Shi, 2007, Effect of Mg-doping on the structural and electronic properties of LiCoO2: a first-principles investigation, J. Power Sources, 171, 908, 10.1016/j.jpowsour.2007.07.005 Ahmadi, 2012, Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs, J. Mol. Model., 18, 1729, 10.1007/s00894-011-1202-5 Shi, 2015, Multi-scale computation methods: their applications in lithium-ion battery research and development, Chin. Phys. B, 25, 018212, 10.1088/1674-1056/25/1/018212 Soltani, 2013, H2O2 adsorption on the BN and SiC nanotubes: a DFT study, Physica E, 48, 176, 10.1016/j.physe.2013.01.007 Safari, 2017, A Density functional theory study of the sensitivity of two-dimensional BN nanosheet to nerve agents cyclosarin and tabun, Thin Solid Films, 623, 157, 10.1016/j.tsf.2017.01.006 Siadati, 2016, Possibility of sensing, adsorbing, and destructing the Tabun-2D-skeletal (Tabun nerve agent) by C20 fullerene and its boron and nitrogen doped derivatives, Synthetic Met., 220, 606, 10.1016/j.synthmet.2016.08.003 Vessally, 2016, Carbon nanocone as an electronic sensor for HCl gas: Quantum chemical analysis, Vacuum, 134, 40, 10.1016/j.vacuum.2016.09.019 Bashiri, 2017, Utility of extrinsic [60] fullerenes as work function type sensors for amphetamine drug detection: DFT studies, Vacuum, 136, 156, 10.1016/j.vacuum.2016.12.003 Behmagham, 2016, A computational study on the SO2 adsorption by the pristine, Al, and Si doped BN nanosheets, Superlattice. Microst., 100, 350, 10.1016/j.spmi.2016.09.040 Vessally, 2017, Selective sensing of ozone and the chemically active gaseous species of the troposphere by using the C20 fullerene and graphene segment, Talanta, 162, 505, 10.1016/j.talanta.2016.10.010 Vessally, 2017, The Hartree-Fock exchange effect on the CO adsorption by the boron nitride nanocage, Physica E, 87, 308, 10.1016/j.physe.2016.11.010 Hosseinian, 2017, A DFT study on the central-ring doped HBC nanographenes, J. Mol. Graph. Model., 73, 101, 10.1016/j.jmgm.2017.02.005 Hosseinian, 2017, NO2 sensing properties of a borazine doped nanographene: A DFT study, Comput. Theoret Chem., 1106, 36, 10.1016/j.comptc.2017.03.004 Peyghan, 2012, Phenol adsorption study on pristine, Ga-, and in-doped (4, 4) armchair single-walled boron nitride nanotubes, Comp. Theor. Chem., 997, 63, 10.1016/j.comptc.2012.07.037 Golberg, 2010, Boron nitride nanotubes and nanosheets, ACS Nano, 4, 2979, 10.1021/nn1006495 Chen, 2009, Boron nitride nanotubes are noncytotoxic and can be functionalized for interaction with proteins and cells, J. Am. Chem. Soc., 131, 890, 10.1021/ja807334b Oku, 2004, Formation and atomic structure of B12N12 nanocage clusters studied by mass spectrometry and cluster calculation, Sci. Technol. Adv. Mater., 5, 635, 10.1016/j.stam.2004.03.017 Beheshtian, 2012, B12N12 nano-cage as potential sensor for NO2 detection, Chin. J. Chem. Phys., 25, 60, 10.1088/1674-0068/25/01/60-64 Baei, 2014, B12N12 nanocage as a potential adsorbent for the removal of aniline from environmental systems, Bulg. Chem. Commun, 46, 735 Beheshtian, 2011, Toxic CO detection by B12N12 nanocluster, Microelectron. J., 42, 1400, 10.1016/j.mejo.2011.10.010 XU, 2012, Density functional theory study on Li-decorated B12N12 cage for hydrogen storage behavior, Acta Phys. Chim. Sin., 28, 1721, 10.3866/PKU.WHXB201205091 Beheshtian, 2012, A comparative study on the B12N12, Al12N12 B12P12 and Al12P12 fullerene-like cages, J. Mol. Model., 18, 2653, 10.1007/s00894-011-1286-y Hosseini, 2017, F-encapsulated B12N12 fullerene as an anode for Li-ion batteries: a theoretical study, J. Mol. Liq., 225, 913, 10.1016/j.molliq.2016.11.025 Saw, 2014, Feasibility study of boron nitride coating on lithium-ion battery casing, Appl. Therm. Eng., 73, 154, 10.1016/j.applthermaleng.2014.06.061 Nejati, 2017, The effect of structural curvature on the cell voltage of BN nanotube based Na-ion batteries, J. Mol. Liq., 229, 167, 10.1016/j.molliq.2016.12.068 Zhang, 2016, Metal decorated graphyne and its boron nitride analog as versatile materials for energy storage: providing reference for the lithium-ion battery of wireless sensor nodes, Int. J. Hydrogen Energy, 41, 17471, 10.1016/j.ijhydene.2016.08.002 Shahriari, 2016, Interaction of nano-boron nitride/graphene sheets with anode lithium ion battery, J. Comput. Theor. Nanosci., 13, 3070, 10.1166/jctn.2016.4959 Becke, 1993, Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys., 98, 5648, 10.1063/1.464913 Lee, 1988, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B, 37, 785, 10.1103/PhysRevB.37.785 Schmidt, 1993, General atomic and molecular electronic structure system, J. Comput. Chem., 14, 1347, 10.1002/jcc.540141112 Beheshtian, 2012, The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study, J. Mol. Model., 18, 2343, 10.1007/s00894-011-1256-4 Beheshtian, 2012, A theoretical study of CO adsorption on aluminum nitride nanotubes, Struct. Chem., 23, 653, 10.1007/s11224-011-9911-z Gueorguiev, 2005, First-principles calculations on the role of CN precursors for the formation of fullerene-like carbon nitride, Chem. Phys. Lett., 401, 288, 10.1016/j.cplett.2004.11.060 Beheshtian, 2012, Selective function of Al12N12 nano-cage towards NO and CO molecules, Comput. Mater. Sci., 62, 71, 10.1016/j.commatsci.2012.05.041 Freitas, 2013, Reactivity of adducts relevant to the deposition of hexagonal BN from first-principles calculations, Chem. Phys. Lett., 583, 119, 10.1016/j.cplett.2013.07.077 Baei, 2012, A computational study of AlN nanotube as an oxygen detector, Chin. Chem. Lett., 23, 965, 10.1016/j.cclet.2012.06.027 Beheshtian, 2012, AlN nanotube as a potential electronic sensor for nitrogen dioxide, Microelectron. J., 43, 452, 10.1016/j.mejo.2012.04.002 Zhou, 2012, First-principles study of high-capacity hydrogen storage on graphene with Li atoms, J. Phys. Chem. Solids, 73, 245, 10.1016/j.jpcs.2011.10.035 Beheshtian, 2013, Carbon nitride nanotube as a sensor for alkali and alkaline earth cations, Appl. Surf. Sci., 264, 699, 10.1016/j.apsusc.2012.10.100 Baei, 2012, B-doping makes the carbon nanocones sensitive towards NO molecules, Phys. Lett. A, 377, 107, 10.1016/j.physleta.2012.11.006 Beheshtian, 2012, Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster, Comput. Mater. Sci., 54, 115, 10.1016/j.commatsci.2011.09.039 Boys, 1970, Calculation of small molecular interactions by differences of separate total energies – some procedures with reduced errors, Mol. Phys., 19, 553, 10.1080/00268977000101561 Meng, 2009, First principles computational materials design for energy storage materials in lithium ion batteries, Energy Environ. Sci., 2, 589, 10.1039/b901825e Gao, 2016, Impact of cation–π interactions on the cell voltage of carbon nanotube-based Li batteries, Nanoscale, 8, 1451, 10.1039/C5NR06456B Bagheri, 2016, On the utility of C24 fullerene framework for Li-ion batteries: quantum chemical analysis, Appl. Surf. Sci., 383, 294, 10.1016/j.apsusc.2016.05.021 Wang, 1994, FI-STM study of the structure of Sc-encapsulated fullerenes, Appl. Surf. Sci., 76–77, 329 Javan, 2011, First principles study of small cobalt clusters encapsulated in C60 and C82 spherical nanocages, Appl. Surf. Sci., 257, 7586, 10.1016/j.apsusc.2011.03.132 Wang, 2008, Stability and magnetic properties of transition metal atoms endohedral BnNn (n=12–28) cages, J. Chem. Phys., 128, 10.1063/1.2833981 Beheshtian, 2013, Exohedral and endohedral adsorption of alkaline earth cations in BN nanocluster, J. Mol. Model., 19, 1445, 10.1007/s00894-012-1702-y Feng, 2011, Theoretical studies on the structure and properties of BN clusters (BN)n and endohedral metallo-BN clusters M@(BN)n, Comp. Theor. Chem., 964, 56, 10.1016/j.comptc.2010.11.036 Öğüt, 1995, Band gap and stability in the ternary intermetallic compounds NiSnM (M=Ti Zr, Hf): a first-principles study, Phys. Rev. B, 51, 10443, 10.1103/PhysRevB.51.10443