高能量密度碱金属二次电池中负极和固态电解质的计算模拟研究

  间歇性清洁能源以及电动汽车在全球范围内的广泛推广亟需高能量密度、高功率密度、高安全性和低成本的储能设备。以锂为代表的碱金属二次电池具有极高的比容量和极低的氧化还原电位，是实现上述目标的重要途径。然而，碱金属二次电池目前存在以下两大难点。一是碱金属负极电池极易在充电过程中形成枝晶，进而造成使用寿命的降低并带来严重的安全隐患。二是传统的有机液态电解质易燃、易挥发、存在一定毒性，容易结合上述枝晶问题给安全性带来挑战。因此，从原子尺度上分析枝晶的形成机制，并提出针对性的解决方案，以及设计高稳定性和高离子电导率的固态电解质，对于解决上述两个关键问题具有重要作用。

  纳米多孔材料是抑制锂枝晶生长的有效方案之一，然而其抑制锂枝晶的微观机理以及其失效机制尚不清楚。本论文结合第一性原理计算和经典分子动力学模拟，研究了利用改性石墨炔薄膜作为“纳米筛”来减少锂枝晶形成的微观机制。我们发现石墨炔薄膜可以通过类似于流体动力学中的“水跃效应”，显著增强锂离子浓度的均匀性，从而诱导锂金属均匀成核。进一步研究表明，纯石墨炔薄膜会被锂金属逐步金属化，导致其逐渐失效。我们的计算模拟发现，氯化石墨炔可以明显增强石墨炔对金属化的抵抗力并且仅对锂离子传输带来微小影响。该工作揭示了“纳米筛”抑制锂枝晶形成的微观机制、可能的失效机理以及改进途径。

  实验表明，杂质原子掺杂有助于碳纳米胶囊负极封装锂金属，提升了基于“洋葱”纳米碳球负极的钾离子电池的循环稳定性和倍率性能。我们结合第一性原理计算和实验合作，研究了掺杂对碳纳米胶囊封装锂金属的作用以及掺杂对“洋葱”纳米碳球中钾离子传输的影响。结果表明，氮和氧掺杂可以使碳基底具有强亲锂性，因而可以通过空间上的选择性掺杂实现锂金属的封装，进而抑制枝晶形成。在“洋葱”纳米碳球的研究中，我们发现吡咯氮掺杂的石墨可以通过锚定部分钾原子，增大石墨层间距，进而显著加速钾原子从石墨边缘扩散到石墨内部。上述研究揭示掺杂在相关实验中的多重作用，为锂金属的封装和钾离子电池碳基负极的改进提供了新见解。

  理想的碱金属电池固态电解质需要同时满足宽电化学稳定窗口、低电子电导率、与正负极良好的电化学稳定性以及高离子电导率。我们通过第一性原理计算和动力学路径搜索算法开发，提出了利用沸石材料去同时实现上述苛刻要求。我们首先从沸石数据库中筛选出了结构合适、电化学稳定的沸石材料，并开发了一个基于第一性原理计算，自动搜索任意复杂结构中离子扩散路径以及可视化三维离子扩散网络的程序。我们最终预测出了五种沸石材料适合锂金属电池固态电解质、五种沸石材料适合钠金属电池固态电解质、四种沸石材料适合钾金属电池固态电解质。该工作为碱金属电池固态电解质开发了新的材料体系，而相关程序为复杂体系中的动力学研究提供了有力工具。

[1] ARMAND M, TARASCON J M. Building better batteries[J]. Nature, 2008, 451: 652-657.
[2] LI H, WANG Z X, CHEN L Q, et al. Research on advanced materials for Li-ion batteries[J]. Advanced Materials, 2009, 21: 4593-4607.
[3] QIAN J F, HENDERSON W A, XU W, et al. High rate and stable cycling of lithium metal anode[J]. Nature Communications, 2015, 6: 6362.
[4] ZHANG X Q, CHEN X, XU R, et al. Columnar lithium metal anodes[J]. Angewandte Chemie-International Edition, 2017, 56: 14207-14211.
[5] GHAZI Z A, SUN Z H, SUN C G, et al. Key aspects of lithium metal anodes for lithium metal batteries[J]. Small, 2019, 15: 1900687.
[6] KAVANAGH L, KEOHANE J, CABELLOS G G, et al. Global lithium sources-industrial use and future in the electric vehicle industry: a review[J]. Resources, 2018, 7: 57.
[7] KIM H, KIM J C, BIANCHINI M, et al. Recent progress and perspective in electrode materials for K-ion batteries[J]. Advanced Energy Materials, 2018, 8: 1702384.
[8] ZHOU W D, LI Y T, XIN S, et al. Rechargeable sodium all-solid-state battery[J]. ACS Central Science, 2017, 3: 52-57.
[9] CHEN M Z, WANG E H, LIU Q N, et al. Recent progress on iron- and manganese-based anodes for sodium-ion and potassium-ion batteries[J]. Energy Storage Materials, 2019, 19: 163-178.
[10] WHITTINGHAM M S. Electrical energy-storage and intercalation chemistry[J]. Science, 1976, 192: 1126-1127.
[11] DING F, XU W, GRAFF G L, et al. Dendrite-free lithium deposition via self-healing electrostatic shield mechanism[J]. Journal of the American Chemical Society, 2013, 135: 4450-4456.
[12] LANG J L, QI L H, LUO Y Z, et al. High performance lithium metal anode: Progress and prospects[J]. Energy Storage Materials, 2017, 7: 115-129.
[13] GUO Y P, LI H Q, ZHAI T Y. Reviving lithium-metal anodes for next-generation high-energy batteries[J]. Advanced Materials, 2017, 29: 1700007.
[14] ONICIU L, MURESAN L. Some fundamental-aspects of leveling and brightening in metal electrodeposition[J]. Journal of Applied Electrochemistry, 1991, 21: 565-574.
[15] AETUKURI N B, KITAJIMA S, JUNG E, et al. Flexible ion-conducting composite membranes for lithium batteries[J]. Advanced Energy Materials, 2015, 5: 1500265.
[16] BAI P, LI J, BRUSHETT F R, et al. Transition of lithium growth mechanisms in liquid electrolytes[J]. Energy & Environmental Science, 2016, 9: 3221-3229.
[17] XIAO J. How lithium dendrites form in liquid batteries[J]. Science, 2019, 366: 426-427.
[18] SEONG I W, HONG C H, KIM B K, et al. The effects of current density and amount of discharge on dendrite formation in the lithium powder anode electrode[J]. Journal of Power Sources, 2008, 178: 769-773.
[19] RYOU M H, LEE Y M, LEE Y J, et al. Mechanical surface modification of lithium metal: towards improved Li metal anode performance by directed Li plating[J]. Advanced Functional Materials, 2015, 25: 834-841.
[20] WAN M T, KANG S J, WANG L, et al. Mechanical rolling formation of interpenetrated lithium metal/lithium tin alloy foil for ultrahigh-rate battery anode[J]. Nature Communications, 2020, 11: 829.
[21] YANG C P, YIN Y X, ZHANG S F, et al. Accommodating lithium into 3D current collectors with a submicron skeleton towards long-life lithium metal anodes[J]. Nature Communications, 2015, 6: 8058.
[22] CHEN J Y, ZHAO J, LEI L N, et al. Dynamic intelligent Cu current collectors for ultrastable lithium metal anodes[J]. Nano Letters, 2020, 20: 3403-3410.
[23] LIM G J H, LYU Z Y, ZHANG X, et al. Robust pure copper framework by extrusion 3D printing for advanced lithium metal anodes[J]. Journal of Materials Chemistry A, 2020, 8: 9058-9067.
[24] MUKHERJEE R, THOMAS A V, DATTA D, et al. Defect-induced plating of lithium metal within porous graphene networks[J]. Nature Communications, 2014, 5: 3710.
[25] CHEN Y Z, ELANGOVAN A, ZENG D L, et al. Vertically aligned carbon nanofibers on Cu foil as a 3D current collector for reversible Li plating/stripping toward high-performance Li-S batteries[J]. Advanced Functional Materials, 2020, 30: 1906444.
[26] LIN D, LIU Y, PEI A, et al. Nanoscale perspective: Materials designs and understandings in lithium metal anodes[J]. Nano Research, 2017, 10: 4003-4026.
[27] CHENG X B, YAN C, CHEN X, et al. Implantable solid electrolyte interphase in lithium-metal batteries[J]. Chem, 2017, 2: 258-270.
[28] BI D Q, GAO P, SCOPELLITI R, et al. High-performance perovskite solar cells with enhanced environmental stability based on amphiphile-modified CH3NH3PbI3[J]. Advanced Materials, 2016, 28: 2910-2915.
[29] KOZEN A C, LIN C F, PEARSE A J, et al. Next-generation lithium metal anode engineering via atomic layer deposition[J]. ACS Nano, 2015, 9: 5884-5892.
[30] YAN K, LEE H W, GAO T, et al. Ultrathin two-dimensional atomic crystals as stable interfacial layer for improvement of lithium metal anode[J]. Nano Letters, 2014, 14: 6016-6022.
[31] SHANG H, ZUO Z, DONG X, et al. Efficiently suppressing lithium dendrites on atomic level by ultrafiltration membrane of graphdiyne[J]. Materials Today Energy, 2018, 10: 191-199.
[32] WANG X, ZENG W, HONG L, et al. Stress-driven lithium dendrite growth mechanism and dendrite mitigation by electroplating on soft substrates[J]. Nature Energy, 2018, 3: 227-235.
[33] CHUNG S H, HAN P, SINGHAL R, et al. Electrochemically stable rechargeable lithium-sulfur batteries with a microporous carbon nanofiber filter for polysulfide[J]. Advanced Energy Materials, 2015, 5: 1500738.
[34] SHIN W K, KANNAN A G, KIM D W. Effective suppression of dendritic lithium growth using an ultrathin coating of nitrogen and sulfur codoped graphene nanosheets on polymer separator for lithium metal batteries[J]. ACS Applied Materials and Interfaces, 2015, 7: 23700-23707.
[35] YANG Y F, LI B C, LI L X, et al. A superlephilic/superhydrophobic and thermostable separator based on silicone nanofilaments for Li metal batteries[J]. Iscience, 2019, 16: 420.
[36] HAO X M, ZHU J, JIANG X, et al. Ultrastrong polyoxyzole nanofiber membranes for dendrite-proof and heat-resistant battery separators[J]. Nano Letters, 2016, 16: 2981-2987.
[37] LUO W, ZHOU L H, FU K, et al. A thermally conductive separator for stable Li metal anodes[J]. Nano Letters, 2015, 15: 6149-6154.
[38] WU H, ZHUO D, KONG D S, et al. Improving battery safety by early detection of internal shorting with a bifunctional separator[J]. Nature Communications, 2014, 5: 5193.
[39] LU Y Y, TU Z Y, ARCHER L A. Stable lithium electrodeposition in liquid and nanoporous solid electrolytes[J]. Nature Materials, 2014, 13: 961-969.
[40] SUO L M, HU Y S, LI H, et al. A new class of solvent-in-salt electrolyte for high-energy rechargeable metallic lithium batteries[J]. Nature Communications, 2013, 4: 1481.
[41] DOI T, SHIMIZU Y, HASHINOKUCHI M, et al. Dilution of highly concentrated LiBF4/propylene carbonate electrolyte solution with fluoroalkyl ethers for 5-V LiNi0.5Mn1.5O4 positive electrodes[J]. Journal of the Electrochemical Society, 2017, 164: 6412-6416.
[42] LI Z Q, HUANG X L, KONG L, et al. Gradient nano-recipes to guide lithium deposition in a tunable reservoir for anode-free batteries[J]. Energy Storage Materials, 2022, 45: 40-47.
[43] LIN D C, LIU Y Y, LIANG Z, et al. Layered reduced graphene oxide with nanoscale interlayer gaps as a stable host for lithium metal anodes[J]. Nature Nanotechnology, 2016, 11: 626.
[44] ZHU B, JIN Y, HU X Z, et al. Poly(dimethylsiloxane) thin film as a stable interfacial layer for high-performance lithium-metal battery anodes[J]. Advanced Materials, 2017, 29: 1603755.
[45] ZHANG W D, TU Z Y, QIAN J W, et al. Design principles of functional polymer separators for high-energy, metal-based batteries[J]. Small, 2018, 14: 1703001.
[46] PENG K, WANG B, LI Y M, et al. Magnetron sputtering deposition of TiO2 particles on polypropylene separators for lithium-ion batteries[J]. Rsc Advances, 2015, 5: 81468-81473.
[47] LU W J, YUAN Z Z, ZHAO Y Y, et al. Porous membranes in secondary battery technologies[J]. Chemical Society Reviews, 2017, 46: 2199-2236.
[48] ZHOU C, HE Q, LI Z H, et al. A robust electrospun separator modified with in situ grown metal-organic frameworks for lithium-sulfur batteries[J]. Chemical Engineering Journal, 2020, 395: 124979.
[49] KONG L S, FU X W, FAN X, et al. A Janus nanofiber-based separator for trapping polysulfides and facilitating ion-transport in lithium-sulfur batteries[J]. Nanoscale, 2019, 11: 18090-18098.
[50] KIM M S, MA L, CHOUDHURY S, et al. Multifunctional separator coatings for high-performance lithium-sulfur batteries[J]. Advanced Materials Interfaces, 2016, 3: 1600450.
[51] LEE H, YANILMAZ M, TOPRAKCI O, et al. A review of recent developments in membrane separators for rechargeable lithium-ion batteries[J]. Energy & Environmental Science, 2014, 7: 3857-3886.
[52] ZHU J, CHEN C, LU Y, et al. Highly porous polyacrylonitrile/graphene oxide membrane separator exhibiting excellent anti-self-discharge feature for high-performance lithium–sulfur batteries[J]. Carbon, 2016, 101: 272-280.
[53] HU M F, MA Q Y, YUAN Y, et al. Grafting polyethyleneimine on electrospun nanofiber separator to stabilize lithium metal anode for lithium sulfur batteries[J]. Chemical Engineering Journal, 2020, 388: 124258.
[54] LIU K, ZHUO D, LEE H W, et al. Extending the life of lithium-based rechargeable batteries by reaction of lithium dendrites with a novel silica nanoparticle sandwiched separator[J]. Advanced Materials, 2017, 29: 1603987.
[55] YE M H, XIAO Y K, CHENG Z H, et al. A smart, anti-piercing and eliminating-dendrite lithium metal battery[J]. Nano Energy, 2018, 49: 403-410.
[56] GOODENOUGH J B, KIM Y. Challenges for rechargeable Li batteries[J]. Chemistry of Materials, 2010, 22: 587-603.
[57] CHOUDHURY S, WEI S Y, OZHABES Y, et al. Designing solid-liquid interphases for sodium batteries[J]. Nature Communications, 2017, 8: 898.
[58] LI S, JIANG M W, XIE Y, et al. Developing high-performance lithium metal anode in liquid electrolytes: challenges and progress[J]. Advanced Materials, 2018, 30: 1706375.
[59] XU K, VON CRESCE A, LEE U. Differentiating contributions to "ion transfer" barrier from interphasial resistance and Li+ desolvation at electrolyte/graphite interface[J]. Langmuir, 2010, 26: 11538-11543.
[60] SHI S Q, LU P, LIU Z Y, et al. Direct calculation of Li-ion transport in the solid electrolyte interphase[J]. Journal of the American Chemical Society, 2012, 134: 15476-15487.
[61] DING M S, VON CRESCE A, XU K. Conductivity, viscosity, and their correlation of a super concentrated aqueous electrolyte[J]. Journal of Physical Chemistry C, 2017, 121: 2149-2153.
[62] CHEN S R, ZHENG J M, MEI D H, et al. High-voltage lithium-metal batteries enabled by localized high-concentration electrolytes[J]. Advanced Materials, 2018, 30: 1706102.
[63] ZENG X Q, LI M, ABD EL-HADY D, et al. Commercialization of lithium battery technologies for electric vehicles[J]. Advanced Energy Materials, 2019, 9: 1900161.
[64] POMERANTSEVA E, BONACCORSO F, FENG X L, et al. Energy storage: The future enabled by nanomaterials[J]. Science, 2019, 366: 969.
[65] LARCHER D, TARASCON J M. Towards greener and more sustainable batteries for electrical energy storage[J]. Nature Chemistry, 2015, 7: 19-29.
[66] JIAN Z L, HWANG S, LI Z F, et al. Hard-soft composite carbon as a long-cycling and high-rate anode for potassium-ion batteries[J]. Advanced Functional Materials, 2017, 27: 1700324.
[67] DOEFF M M, MA Y P, VISCO S J, et al. Electrochemical insertion of sodium into carbon[J]. Journal of the Electrochemical Society, 1993, 140: 169-170.
[68] XIONG H, SLATER M D, BALASUBRAMANIAN M, et al. Amorphous TiO2 nanotube anode for rechargeable sodium ion batteries[J]. Journal of Physical Chemistry Letters, 2011, 2: 2560-2565.
[69] NIU X G, ZHANG Y C, TAN L L, et al. Amorphous FeVO4 as a promising anode material for potassium-ion batteries[J]. Energy Storage Materials, 2019, 22: 160-167.
[70] WANG Q N, ZHAO X X, NI C L, et al. Reaction and capacity-fading mechanisms of tin nanoparticles in potassium-Ion batteries[J]. Journal of Physical Chemistry C, 2017, 121: 12652-12657.
[71] AI W, LUO Z M, JIANG J, et al. Nitrogen and sulfur codoped graphene: multifunctional electrode materials for high-performance Li-ion batteries and oxygen reduction reaction[J]. Advanced Materials, 2014, 26: 6186.
[72] JIAN Z L, LUO W, JI X L. Carbon electrodes for K-ion batteries[J]. Journal of the American Chemical Society, 2015, 137: 11566-11569.
[73] ZHU Y Y, WANG Y H, WANG Y T, et al. Research progress on carbon materials as negative electrodes in sodium- and potassium-ion batteries[J]. Carbon Energy, 2022, 4: 1182-1213.
[74] COHN A P, MURALIDHARAN N, CARTER R, et al. Anode-free sodium battery through in situ plating of sodium metal[J]. Nano Letters, 2017, 17: 1296-1301.
[75] WEI S Y, CHOUDHURY S, XU J, et al. Highly stable sodium batteries enabled by functional ionic polymer membranes[J]. Advanced Materials, 2017, 29: 1605512.
[76] YU B C, PARK K, JANG J H, et al. Cellulose-based porous membrane for suppressing Li dendrite formation in lithium-sulfur battery[J]. ACS Energy Letters, 2016, 1: 633-637.
[77] XIAO N, MCCULLOCH W D, WU Y Y. Reversible dendrite-free potassium plating and stripping electrochemistry for potassium secondary batteries[J]. Journal of the American Chemical Society, 2017, 139: 9475-9478.
[78] XIONG X S, YAN W Q, YOU C L, et al. Methods to improve lithium metal anode for Li-S batteries[J]. Frontiers in Chemistry, 2019, 7: 827.
[79] MACHIDA N, KASHIWAGI J, NAITO M, et al. Electrochemical properties of all-solid-state batteries with ZrO2-coated LiNi1/3Mn1/3Co1/3O2 as cathode materials[J]. Solid State Ionics, 2012, 225: 354-358.
[80] YAMADA T, ITO S, OMODA R, et al. All solid-state lithium-sulfur battery using a glass-type P2S5-Li2S electrolyte: benefits on anode kinetics[J]. Journal of the Electrochemical Society, 2015, 162: 646-651.
[81] WEN J Y, HUANG Y, DUAN J, et al. Highly adhesive Li-BN nanosheet composite anode with excellent interfacial compatibility for solid-state Li metal batteries[J]. ACS Nano, 2019, 13: 14549-14556.
[82] MURUGAN R, THANGADURAI V, WEPPNER W. Fast lithium ion conduction in garnet-type Li7La3Zr2O12[J]. Angewandte Chemie-International Edition, 2007, 46: 7778-7781.
[83] YU S, SCHMIDT R D, GARCIA-MENDEZ R, et al. Elastic properties of the solid electrolyte Li7La3Zr2O12 (LLZO)[J]. Chemistry of Materials, 2016, 28: 197-206.
[84] TSAI C L, RODDATIS V, CHANDRAN C V, et al. Li7La3Zr2O12 interface modification for Li dendrite prevention[J]. ACS Applied Materials and Interfaces, 2016, 8: 10617-10626.
[85] REN Y Y, SHEN Y, LIN Y H, et al. Direct observation of lithium dendrites inside garnet-type lithium-ion solid electrolyte[J]. Electrochemistry Communications, 2015, 57: 27-30.
[86] NAGAO M, HAYASHI A, TATSUMISAGO M, et al. In situ SEM study of a lithium deposition and dissolution mechanism in a bulk-type solid-state cell with a Li2S-P2S5 solid electrolyte[J]. Physical Chemistry Chemical Physics, 2013, 15: 18600-18606.
[87] YU S, SIEGEL D J. Grain boundary contributions to Li-ion transport in the solid electrolyte Li7La3Zr2O12 (LLZO)[J]. Chemistry of Materials, 2017, 29: 9639-9647.
[88] HAN X G, GONG Y H, FU K, et al. Negating interfacial impedance in garnet-based solid-state Li metal batteries[J]. Nature Materials, 2017, 16: 572.
[89] LIU K, BAI P, BAZANT M Z, et al. A soft non-porous separator and its effectiveness in stabilizing Li metal anodes cycling at 10 mA cm-2 observed in situ in a capillary cell[J]. Journal of Materials Chemistry A, 2017, 5: 4300-4307.
[90] ZHENG Z F, FANG H Z, LIU Z K, et al. A Fundamental Stability Study for Amorphous LiLaTiO3 Solid Electrolyte[J]. Journal of the Electrochemical Society, 2015, 162: 244-248.
[91] WU Z J, XIE Z K, YOSHIDA A, et al. Nickel phosphate nanorod-enhanced polyethylene oxide-based composite polymer electrolytes for solid-state lithium batteries[J]. Journal of Colloid and Interface Science, 2020, 565: 110-118.
[92] ZAGORSKI J, DEL AMO J M L, CORDILL M J, et al. Garnet-polymer composite electrolytes: new Insights on local Li-Ion dynamics and electrodeposition stability with Li metal anodes[J]. ACS Applied Energy Materials, 2019, 2: 1734-1746.
[93] WIERS B M, FOO M L, BALSARA N P, et al. A solid Lithium electrolyte via addition of lithium isopropoxide to a metal-organic framework with open metal sites[J]. Journal of the American Chemical Society, 2011, 133: 14522-14525.
[94] WU J F, GUO X. Nanostructured metal-organic framework (MOF)-derived Solid electrolytes realizing fast lithium Ion transportation kinetics in solid-state batteries[J]. Small, 2019, 15: 1804413.
[95] ZHANG X Q, LI T, LI B Q, et al. A sustainable solid electrolyte interphase for high-energy-density lithium metal batteries under practical conditions[J]. Angewandte Chemie-International Edition, 2020, 59: 3252-3257.
[96] ZHANG G, HONG Y, NISHIYAMA Y, et al. Accumulation of glassy poly(ethylene oxide) anchored in a covalent organic framework as a solid-state Li+ electrolyte[J]. Journal of the American Chemical Society, 2019, 141: 1227-1234.
[97] CHI X, LI M, DI J, et al. A highly stable and flexible zeolite electrolyte solid-state Li-air battery[J]. Nature, 2021, 592: 551-557.
[98] LAI G M, JIAO J Y, FANG C, et al. The mechanism of Li deposition on the Cu substrates in the anode-free Li metal batteries[J]. Small, 2023, 19: 1613-6810.
[99] WANG L F, REN N Q, YAO Y, et al. Designing solid electrolyte interfaces towards homogeneous Na deposition: Theoretical guidelines for electrolyte additives and superior high-rate cycling stability[J]. Angewandte Chemie-International Edition, 2022: 1433-7851.
[100] ZENG Y, OUYANG B, LIU J, et al. High-entropy mechanism to boost ionic conductivity[J]. Science, 2022, 378: 1320-1324.
[101] WANG S, BAI Q, NOLAN A M, et al. Lithium chlorides and bromides as promising solid-State chemistries for fast ion conductors with good electrochemical stability[J]. Angewandte Chemie-International Edition, 2019, 58: 8039-8043.
[102] WASALATHILAKE K C, AYOKO G A, YAN C. Effects of heteroatom doping on the performance of graphene in sodium-ion batteries: A density functional theory investigation[J]. Carbon, 2018, 140: 276-285.
[103] DIRAC P A M. Lectures on quantum mechanics[M]. New York: Courier Corporation, 2001: 3-50.
[104] COHEN M L, LOUIE S G. Fundamentals of condensed matter physics[M]. Berkeley: Cambridge University Press, 2016: 20-152.
[105] BORN M, OPPENHEIMER R. Zur Quantentheorie der Molekeln[J]. Annalen der Physik, 1927, 389: 457-484.
[106] HARTREE D R. The calculation of atomic structures[J]. Reports on Progress in Physics, 1947, 11: 113-143.
[107] SZABOO A, OSTLUND N. Modern Quantum Chemistry: Introduction to advanced eletronic structure theory[M]. New York: Dove Publications, 1996: 55-210.
[108] HOHENBERG P, KOHN W. Inhomogeneous electron gas[J]. Physical Review, 1964, 136: 864-871.
[109] KOHN W, SHAM L J. Self-consistent equations including exchange and correlation effects[J]. Physical Review, 1965, 140: 1133.
[110] MARTIN R M. Electronic structure: basic theory and practical methods[M]. Cambridge: Cambridge university press, 2020: 119-184.
[111] LANGRETH D C, MEHL M J. Beyond the local-density approximation in calculations of ground-state electronic-properties[J]. Physical Review B, 1983, 28: 1809-1834.
[112] PERDEW J P, ZUNGER A. Self-interaction correction to density-functional approximations for many-electron systems[J]. Physical Review B, 1981, 23: 5048-5079.
[113] COLE L A, PERDEW J P. Calculated electron affinities of the elements[J]. Physical Review A, 1982, 25: 1265-1271.
[114] VOSKO S H, WILK L, NUSAIR M. Accurate spin-dependent electron liquid correlation energiesfor local spin density calculations: a critical analysis[J]. Canadian Journal of Physics, 1980, 58: 1200.
[115] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77: 3865.
[116] WANG Y, PERDEW J P. Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling[J]. Physical Review B, 1991, 44: 13298-13307.
[117] HEYD J, E.SCUSERIA G, ERNZERHOF M. Hybrid functionals based on a screened Coulomb potential[J]. The Journal of Chemical Physics, 2003, 118: 8207-8215.
[118] WODRICH M D, CORMINBOEUF C M, SCHLEYER P V R. Systematic errors in computed alkane energies using B3LYP and other popular DFT functionals[J]. Organic Letters, 2006, 8: 3631-3634.
[119] PAIER J, MARSMAN M, HUMMER K, et al. Screened hybrid density functionals applied to solids[J]. Journal of Chemical Physics, 2006, 124: 154709.
[120] KUKOL A. Molecular modeling of proteins[M]. Totowa: Humana Press, 2008: 4-7.
[121] KUO I F W, MUNDY C J. An ab initio molecular dynamics study of the aqueous liquid-vapor interface[J]. Science, 2004, 303: 658-660.
[122] LAIDLER K J, KING M C. The development of transition-state theory[J]. Journal of Physical Chemistry, 1983, 87: 2657-2664.
[123] HENKELMAN G, UBERUAGA B P, JONSSON H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths[J]. Journal of Chemical Physics, 2000, 113: 9901-9904.
[124] SANNYAL A, AHN Y, JANG J. First-principles study on the two-dimensional siligene (2D SiGe) as an anode material of an alkali metal ion battery[J]. Computational Materials Science, 2019, 165: 121-128.
[125] ZHU L, ZENG Y R, WEN J, et al. Structural and electrochemical properties of Na2FeSiO4 polymorphs for sodium-ion batteries[J]. Electrochimica Acta, 2018, 292: 190-198.
[126] AN Y R, FAN X L, WANG S Y, et al. Pmma-XO (X = C, Si, Ge) monolayer as promising anchoring materials for lithium-sulfur battery: a first-principles study[J]. Nanotechnology, 2019, 30: 085405.
[127] HE Q, YU B, LI Z H, et al. Density functional theory for battery materials[J]. Energy & Environmental Materials, 2019, 2: 264-279.
[128] XIONG L X, HU J P, YU S C, et al. Density functional theory prediction of Mgs3N2 as a high-performance anode material for Li-ion batteries[J]. Physical Chemistry Chemical Physics, 2019, 21: 7053-7060.
[129] ZHAO X, ZHAO Y D, LIU Z H, et al. Synergistic coupling of lamellar MoSe2 and SnO2 nanoparticles via chemical bonding at interface for stable and high-power sodium-ion capacitors[J]. Chemical Engineering Journal, 2018, 354: 1164-1173.
[130] MENG J S, HE Q, XU L H, et al. Identification of phase control of carbon-confined Nb2O5 nanoparticles toward high-performance lithium storage[J]. Advanced Energy Materials, 2019, 9: 1802695.
[131] LIANG Z, ZHENG G Y, LIU C, et al. Polymer nanofiber-guided uniform lithium deposition for battery electrodes[J]. Nano Letters, 2015, 15: 2910-2916.
[132] CHENG X B, HOU T Z, ZHANG R, et al. Dendrite-free lithium deposition induced by uniformly distributed lithium ions for efficient lithium metal batteries[J]. Advanced Materials, 2016, 28: 2888-2895.
[133] WANG N, HE J, WANG K, et al. Graphdiyne-based materials: Preparation and application for electrochemical energy storage[J]. Advanced Materials, 2019, 31: 1803202.
[134] LI G, LI Y, LIU H, et al. Architecture of graphdiyne nanoscale films[J]. Chemical Communications, 2010, 46: 3256-3258.
[135] PLIMPTON S. Fast parallel algorithms for short-range molecular dynamics[J]. Journal of Computational physics, 1995, 117: 1-19.
[136] MARTINEZ L, ANDRADE R, BIRGIN E G, et al. PACKMOL: a package for building initial configurations for molecular dynamics simulations[J]. Journal of Computational Chemistry, 2009, 30: 2157-2164.
[137] KUMAR N, SEMINARIO J M. Lithium-ion model behavior in an ethylene carbonate electrolyte using molecular dynamics[J]. Journal of Physical Chemistry C, 2016, 120: 16322-16332.
[138] AJORI S, BOROUSHAK S H, HASSANI R, et al. A molecular dynamics study on the buckling behavior of x-graphyne based single- and multi-walled nanotubes[J]. Computational Materials Science, 2021, 191: 110333.
[139] MAPLE J R, HWANG M J, STOCKFISCH T P, et al. Derivation of class Ⅱ force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules[J]. Journal of Computational Chemistry, 1994, 15: 162-182.
[140] BLOCHL P E. Projector augmented-wave method[J]. Physical Review B, 1994, 50: 17953-17979.
[141] 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: 11169.
[142] HEYD J, SCUSERIA G E, ERNZERHOF M. Hybrid functionals based on a screened Coulomb potential[J]. Journal of Chemical Physics, 2003, 118: 8207-8215.
[143]GRIMME S, ANTONY J, EHRLICH S, et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu[J]. Journal of Chemical Physics, 2010, 132: 154104.
[144] AL-ALLAK H M, CLARK S J. Valence-band offset of the lattice-matched β−FeSi2 (100)/Si (001) heterostructure[J]. Physical Review B, 2001, 63: 033311.
[145] YAN K, LU Z, LEE H W, et al. Selective deposition and stable encapsulation of lithium through heterogeneous seeded growth[J]. Nature Energy, 2016, 1: 1-3.
[146] LIU Y D, LIU Q, XIN L, et al. Making Li-metal electrodes rechargeable by controlling the dendrite growth direction[J]. Nature Energy, 2017, 2: 17083.
[147] CHEN Y M, WANG Z Q, LI X Y, et al. Li metal deposition and stripping in a solid-state battery via Coble creep[J]. Nature, 2020, 578: 251.
[148] WEI P, CHENG Y, YAN X L, et al. Mechanistic probing of encapsulation and confined growth of lithium crystals in carbonaceous nanotubes[J]. Advanced Materials, 2021, 33: 2105228.
[149] YE W B, WANG L N, YIN Y C, et al. Lithium storage in bowl-like carbon: The effect of surface curvature and space geometry on Li metal deposition[J]. ACS Energy Letters, 2021, 6: 2145-2152.
[150] TAN W, WANG L N, LIU K, et al. Bitumen-derived onion-like soft carbon as high-performance potassium-ion battery anode[J]. Small, 2022, 18: 2203494.
[151] WANG H, YU D D, KUANG C W, et al. Alkali metal anodes for rechargeable batteries[J]. Chem, 2019, 5: 313-338.
[152] SWIFT M W, JAGAD H, PARK J, et al. Predicting low-impedance interfaces for solid-state batteries[J]. Current Opinion in Solid State & Materials Science, 2022, 26: 100990.
[153] SHI Q. Molecular dynamics simulation of diffusion and separation of CO2/CH4/N2 on MER zeolites[J]. Journal of Fuel Chemistry and Technology, 2021, 49: 1531-1539.
[154] BABARAO R, JIANG J W. Diffusion and separation of CO2 and CH4 in silicalite, C-168 schwarzite,and IRMOF-1: A comparative study from molecular dynamics simulation[J]. Langmuir, 2008, 24: 5474-5484.
[155] HAN K N, BERNARDI S, WANG L Z, et al. Water diffusion in zeolite membranes: molecular dynamics studies on effects of water loading and thermostat[J]. Journal of Membrane Science, 2015, 495: 322-333.
[156] BERMUDEZ-GARCIA J M, VICENT-LUNA J M, YANEZ-VILAR S, et al. Liquid self-diffusion of H2O and DMF molecules in Co-MOF-74: molecular dynamics simulations and dielectric spectroscopy studies[J]. Physical Chemistry Chemical Physics, 2016, 18: 19605-19612.
[157] BORAH B, ZHANG H, SNURR R Q. Diffusion of methane and other alkanes in metal-organic frameworks for natural gas storage[J]. Chemical Engineering Science, 2015, 124: 135-143.
[158] RANGANATHAN R, ROKKAM S, DESAI T, et al. Modeling high-temperature diffusion of gases in micro and mesoporous amorphous carbon[J]. Journal of Chemical Physics, 2015, 143: 084701.
[159] FREYSOLDT C, NEUGEBAUER J, VAN DE WALLE C G. Fully ab initio finite-size corrections for charged-defect supercell calculations[J]. Physical Review Letters, 2009, 102: 016402.
[160] PARK H, YU S, SIEGEL D J. Predicting charge transfer stability between sulfide solid electrolytes and Li metal anodes[J]. ACS Energy Letters, 2021, 6: 150-157.
[161] THOMPSON T, YU S H, WILLIAMS L, et al. Electrochemical window of the Li-Ion solid electrolyte Li7La3Zr2O12[J]. ACS Energy Letters, 2017, 2: 462-468.
[162] CHEN L H, VENKATRAM S, KIM C, et al. Electrochemical stability window of polymeric electrolytes[J]. Chemistry of Materials, 2019, 31: 4598-4604.
[163] LI J T, WU N Q. Semiconductor-based photocatalysts and photoelectrochemical cells for solar fuel generation: a review[J]. Catalysis Science & Technology, 2015, 5: 1360-1384.
[164] DORENBOS P. The electronic structure of lanthanide impurities in TiO2, ZnO, SnO2, and related compounds[J]. ECS Journal of Solid State Science and Technology, 2014, 3: 19-24.
[165] BAERLOCHER C, MCCUSKER L B. Database of Zeolite Structures [Z]. 2001
[166] ZHENG Y, YAO Y Z, OU J H, et al. A review of composite solid-state electrolytes for lithium batteries: fundamentals, key materials and advanced structures[J]. Chemical Society Reviews, 2020, 49: 8790-8839.
[167] HE X F, ZHU Y Z, MO Y F. Origin of fast ion diffusion in super-ionic conductors[J]. Nature Communications, 2017, 8: 15893.
[168] BUCKERIDGE J. Equilibrium point defect and charge carrier concentrations in a material determined through calculation of the self-consistent Fermi energy[J]. Computer Physics Communications, 2019, 244: 329-342.
[169] ZHENG J, JU Z, ZHANG B, et al. Lithium ion diffusion mechanism on the inorganic components of the solid–electrolyte interphase[J]. Journal of Materials Chemistry A, 2021, 9: 10251-10259.