Mg ion dynamics in anode materials of Sn and Bi for Mg-ion batteries

Amine, 2014, Rechargeable lithium batteries and beyond: progress, challenges, and future directions, Mrs. Bull., 39, 395, 10.1557/mrs.2014.62 Aurbach, 2001, A comparison between the electrochemical behavior of reversible magnesium and lithium electrodes, J. Power. Sources, 97–98, 269, 10.1016/S0378-7753(01)00622-X Novak, 1999, Magnesium insertion electrodes for rechargeable nonaqueous batteries-a competitive alternative to lithium, Electrochim. Acta, 45, 351, 10.1016/S0013-4686(99)00216-9 Saha, 2014, Rechargeable magnesium battery: current status and key challenges for the future, Prog. Mater. Sci., 66, 1, 10.1016/j.pmatsci.2014.04.001 Aurbach, 2001, A short review on the comparison between Li battery systems and rechargeable magnesium battery technology, J. Power. Sources, 97–98, 28, 10.1016/S0378-7753(01)00585-7 Peng, 2009, Functional materials with high-efficiency energy storage and conversion for batteries and fuel cells, Coord. Chem. Rev., 253, 2805, 10.1016/j.ccr.2009.04.008 Lu, 1999, On the electrochemical behavior of magnesium electrodes in polar aprotic electrolyte solutions, J. Electroanal. Chem., 466, 203, 10.1016/S0022-0728(99)00146-1 Kuhn, 2014, Insight into the Li Ion dynamics in Li12Si7: combining field gradient nuclear magnetic resonance, one- and two-dimensional magic-angle spinning nuclear magnetic resonance, and nuclear magnetic resonance relaxometry, J. Phys. Chem. C, 118, 28350, 10.1021/jp505386u Aurbach, 2000, Prototype systems for rechargeable magnesium batteries, Nature, 407, 724, 10.1038/35037553 Levi, 2006, Phase diagram of Mg insertion into chevrel phases, MgxMo6T8 (T=S, Se). 1. Crystal structure of the sulfides, Chem. Mater., 18, 5492, 10.1021/cm061656f Levi, 2007, Structural mechanism of the phase transitions in the Mg-Cu-Mo6S8 system probed by ex situ synchrotron X-ray diffraction, Chem. Mater., 19, 5131, 10.1021/cm0715489 Levi, 2008, Phase diagram of Mg insertion into Chevrel phases, MgxMo6T8 (T=S, Se). 3. The crystal structure of triclinic Mg2Mo6Se8, Inorg. Chem., 47, 1975, 10.1021/ic702311f Li, 2004, MoS2 nanostructures: synthesis and electrochemical Mg2+ intercalation, J. Phys. Chem. B, 108, 13893, 10.1021/jp0367575 Kim, 2014, Highly reduced VOx nanotube cathode materials with ultra-high capacity for magnesium ion batteries, J. Mater. Chem. A, 2, 20636, 10.1039/C4TA05564K Sai Gautam, 2015, The intercalation phase diagram of Mg in V2O5 from first-principles, Chem. Mater., 27, 3733, 10.1021/acs.chemmater.5b00957 Kim, 2015, High-capacity nanostructured manganese dioxide cathode for rechargeable magnesium ion batteries, J. Power. Sources, 273, 210, 10.1016/j.jpowsour.2014.07.162 Yan, 2015, Atomic-resolution visualization of distinctive chemical mixing behavior of Ni, Co, and Mn with Li in layered lithium transition-metal oxide cathode materials, Chem. Mater., 27, 5393, 10.1021/acs.chemmater.5b02016 Rasul, 2013, Manganese oxide octahedral molecular sieves as insertion electrodes for rechargeable Mg batteries, Electrochim. Acta, 110, 247, 10.1016/j.electacta.2013.06.094 Yuan, 2004, Development of magnesium-insertion positive electrode for rechargeable magnesium batteries, J. Mater. Sci. Technol., 20, 41 Makino, 2001, Electrochemical insertion of magnesium to Mg0.5Ti2(PO4)3, J. Power. Sources, 99, 66, 10.1016/S0378-7753(01)00480-3 Feng, 2008, Preparation and electrochemical study of a new magnesium intercalation material Mg1.03Mn0.97SiO4, Electrochem. Commun., 10, 1291, 10.1016/j.elecom.2008.06.021 Singh, 2013, A high energy-density tin anode for rechargeable magnesium-ion batteries, Chem. Commun., 49, 149, 10.1039/C2CC34673G Arthur, 2012, Electrodeposited Bi, Sb and Bi1-xSbx alloys as anodes for Mg-ion batteries, Electrochem. Commun., 16, 103, 10.1016/j.elecom.2011.12.010 Periyapperuma, 2015, The reversible magnesiation of Pb, Electrochim. Acta, 165, 162, 10.1016/j.electacta.2015.03.006 Parent, 2015, Realizing the full potential of insertion anodes for Mg-ion batteries through the nanostructuring of Sn, Nano Lett., 15, 1177, 10.1021/nl5042534 Shao, 2014, Highly reversible Mg insertion in nanostructured Bi for Mg ion batteries, Nano Lett., 14, 255, 10.1021/nl403874y Wang, 2014, Comparison of tetragonal and cubic tin as anode for Mg ion batteries, ACS Appl. Mater. Interfaces, 6, 6786, 10.1021/am500554y Murgia, 2015, Insight into the electrochemical behavior of micrometric Bi and Mg3Bi2 as high performance negative electrodes for Mg batteries, J. Mater. Chem. A, 3, 16478, 10.1039/C5TA04077A Benmayza, 2015, Electrochemical and thermal studies of bismuth electrodes for magnesium-ion cells, J. Electrochem. Soc., 162, A1630, 10.1149/2.0841508jes Meng, 2013, Recent advances in first principles computational research of cathode materials for lithium-ion batteries, Acc. Chem. Res., 46, 1171, 10.1021/ar2002396 Van der Ven, 2013, Understanding Li diffusion in Li-intercalation compounds, Acc. Chem. Res., 46, 1216, 10.1021/ar200329r Lee, 2014, Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries, Science, 343, 519, 10.1126/science.1246432 Gu, 2012, Conflicting roles of nickel in controlling cathode performance in lithium ion batteries, Nano Lett., 12, 5186, 10.1021/nl302249v Wang, 2012, In situ TEM investigation of congruent phase transition and structural evolution of nanostructured silicon/carbon anode for lithium ion batteries, Nano Lett., 12, 1624, 10.1021/nl204559u Xu, 2013, Uniform nano-Sn/C composite anodes for lithium ion batteries, Nano Lett., 13, 470, 10.1021/nl303823k Gautam, 2015, First-principles evaluation of multi-valent cation insertion into orthorhombic V2O5, Chem. Commun., 51, 13619, 10.1039/C5CC04947D Sai Gautam, 2016, Role of structural H2O in intercalation electrodes: the case of Mg in nanocrystalline xerogel-V2O5, Nano Lett., 16, 2426, 10.1021/acs.nanolett.5b05273 Zhou, 2014, Theoretical study on the initial stage of a magnesium battery based on a V2O5 cathode, Phys. Chem. Chem. Phys., 16, 18578, 10.1039/C4CP02230K Wang, 2013, Single-layered V2O5 a promising cathode material for rechargeable Li and Mg ion batteries: an ab initio study, Phys. Chem. Chem. Phys., 15, 8705, 10.1039/c3cp51167g Yang, 2012, First-principles study of zigzag MoS2 nanoribbon as a promising cathode material for rechargeable Mg batteries, J. Phys. Chem. C, 116, 1307, 10.1021/jp2097026 Pereira, 2015, First-principles investigation of transition metal dichalcogenide nanotubes for Li and Mg ion battery applications, J. Phys. Chem. C, 119, 4302, 10.1021/jp510182u Wang, 2007, A first-principles approach to studying the thermal stability of oxide cathode materials, Chem. Mater., 19, 543, 10.1021/cm0620943 Wang, 2015, Oxygen deficiency and defect chemistry in delithiated spinel LiNi0.5Mn1.5O4 cathodes for Li-ion batteries, ChemElectroChem, 2, 1182, 10.1002/celc.201500059 Liu, 2015, Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations, Energy Environ. Sci., 8, 964, 10.1039/C4EE03389B Malyi, 2013, In search of high performance anode materials for Mg batteries: computational studies of Mg in Ge, Si, and Sn, J. Power Sources, 233, 341, 10.1016/j.jpowsour.2013.01.114 Legrain, 2015, Comparison of alpha and beta tin for lithium, sodium, and magnesium storage: an ab initio study including phonon contributions, J. Chem. Phys., 143, 204701, 10.1063/1.4936284 Legrain, 2015, Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon: a first-principles study, J. Power Sources, 274, 65, 10.1016/j.jpowsour.2014.10.037 Kresse, 1996, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci., 6, 15, 10.1016/0927-0256(96)00008-0 Kresse, 1999, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B, 59, 1758, 10.1103/PhysRevB.59.1758 Busch, 1960 Pack, 1977, Special points for brillouin-zone integrations-reply, Phys. Rev. B, 16, 1748, 10.1103/PhysRevB.16.1748 Henkelman, 2000, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J. Chem. Phys., 113, 9901, 10.1063/1.1329672 Soler, 2002, The SIESTA method for ab initio order-N materials simulation, J. Phys. Condens. Matter, 14, 2745, 10.1088/0953-8984/14/11/302 Wyckoff, 1963, New York sample known as white tin, Cryst. Struct., 1, 7 Wyckoff, 1963, New York Fluorite structure, Cryst. Struct., 1 Schiferl, 1969, The crystal structure of arsenic at 4.2, 78 and 299 K Sample: T = 4.2 K, J. Appl. Crystallogr., 2, 30, 10.1107/S0021889869006443 Perdew, 2008, Restoring the density-gradient expansion for exchange in Solids and Surfaces, Phys. Rev. Lett., 100, 136406, 10.1103/PhysRevLett.100.136406 Ong, 2011, Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials, Energy Environ. Sci., 4, 3680, 10.1039/c1ee01782a Jing, 2013, Metallic VS2Monolayer: a promising 2D anode material for lithium ion batteries, J. Phys. Chem. C, 117, 25409, 10.1021/jp410969u Aydinol, 1997, Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides, Phys. Rev. B, 56, 1354, 10.1103/PhysRevB.56.1354