Low Diffusion Barrier Research Articles

Enhancing the Lithium Storage Performance of the Nb2O5 Anode via Synergistic Engineering of Phase and Cu Doping.

Nb2O5 has been viewed as a promising anode material for lithium-ion batteries by virtue of its appropriate redox potential and high theoretical capacity. However, it suffers from poor electric conductivity and low ion diffusivity. Herein, we demonstrate the controllable fabrication of Cu-doped Nb2O5 with orthorhombic (T-Nb2O5) and monoclinic (H-Nb2O5) phases through annealing the solvothermally presynthesized Nb2O5 precursor under different temperatures in air, and the Cu doping amount can be readily controlled by the concentration of the precursor solution, whose effect on the lithium storage behaviors of the Cu-doped Nb2O5 is thoroughly investigated. H-Nb2O5 shows obvious redox peaks (Nb5+/Nb4+ and Nb4+/Nb3+) with much higher capacity and better cycling stability than those for the widely investigated T-Nb2O5. When introducing appropriate Cu doping, the optimized H-Cu0.1-Nb2O5 electrode shows greatly enhanced conductivity and lower diffusion barrier as revealed by the theoretical calculations and electrochemical characterizations, delivering a high reversible capacity of 203.6 mAh g-1 and a high capacity retention of 140.8 mAh g-1 after 5000 cycles at 1 A g-1, with a high initial Coulombic efficiency of 91% and a high rate capacity of 144.2 mAh g-1 at 4 A g-1. As a demonstration for full-cell application, the H-Cu0.1-Nb2O5||LiFePO4 cell displays good cycling performance, exhibiting a reversible capacity of 135 mAh g-1 after 200 cycles at 0.2 A g-1. More importantly, this work offers a new synthesis protocol of the monoclinic Nb2O5 phase with high capacity retention and improved reaction kinetics.

TD-graphene: Theoretical prediction of a high-performance anode material for sodium-ion batteries with intrinsic metallicity, high capacity, and fast ion mobility

The utilization of pristine graphene as an anode material in sodium-ion batteries (SIBs) is limited by its inherent chemical inertness toward Na-ions. To address this issue, we propose a two-dimensional carbon allotrope (named as TD-graphene) by assembling tricyclo[4.4.1.11,6]dodecane (C12H20) skeleton. The topological non-hexagonal feature of C12H20 increases the degree of local carbon-ring disorder and introduces additional electron-deficient regions on the surface, thus enhancing the adsorption capability of Na. TD-graphene demonstrates exceptional stability across the energetic, thermodynamic, dynamic, and mechanical aspects. As a promising anode for SIBs, it exhibits an intrinsic metallicity, an ultra-high storage capacity (1487.58 mA h g−1), a low diffusion barrier (0.20 eV), a low average open-circuit voltage (0.33 V), and a small lattice expansion (0.6%). The presence of solvents with high dielectric constants improves the adsorption and migration capability of Na. Furthermore, taking into account the limitation of single-layer materials in practical applications, we employ h-BN as a promising substrate for TD-graphene, which can boost the Na adsorption and diffusion performance. These results render TD-graphene as a promising high-performance anode material for SIBs.

Janus SnXY (X/Y = O, S, Se, Te, X ≠ Y) monolayers for sodium ion storage anodes: In view of first principles understanding

The exploration of two-dimensional (2D) anode materials with fascinating theoretical specific capacity and ion diffusion rate has been paid much attention in the domain of alkali ion batteries. In this present contribution, the potency of monolayer Janus SnXY (X/Y = O, S, Se, Te, X ≠ Y) to function as an anode material for Na-ion batteries (SIBs) is anticipated upon the ground of first-principles calculations. The outcomes indicate that the cohesion energies of all the SnXY are positive, signifying that they are energetically stabilized. The distribution of electrons in the SnXY structure is strongly dependent on the electronegativity of the atoms on both sides, and the higher the electronegativity, the more electrons are gathered. Meanwhile, the larger (smaller) charge transfer between Sn atoms and X/Y atoms enhances (weakens) the bond strength and leads to a decrease (increase) in the interlayer spacing. In service, Na atoms tend to be steadily adsorbed at the top of O, Sn, Se and Te, and a large number of electrons are transferred from Na atoms to SnXY. SnXY exhibits a metallic state after embedding, increasing its own electrical conductivity. Particularly, the SnSSe has a low diffusion barrier of 0.12 eV and a high Na storage capacity of 1380 mAh/g. These insights demonstrate that monolayer Janus SnXY is a prospective anode material for SIBs possessing high storage capacity and rapid charge/discharge rates.

Electrochemical Lithium Deposition on LixTi5O12.

Lithium metal batteries (LMBs) have been regarded as one of the most promising next-generation high-energy-density storage devices. However, uncontrolled lithium dendrite growth leads to low Coulombic efficiencies and severe safety issues, hindering the commercialization of LMBs. Reducing the diffusion barrier of lithium is beneficial for uniform lithium deposition. Herein, a composite is constructed with Li4Ti5O12 as the skeleton of metallic lithium (Li@LixTi5O12) because Li4Ti5O12 is a "zero-strain" material and exhibits a low lithium diffusion barrier. It was found that the symmetric cells of Li@LixTi5O12 can stably cycle for over 400 h at 1 mA cm-2 in the carbonate electrolyte, significantly exceeding the usual lifespan (∼170 h) of the symmetric cell using a lithium metal electrode. In a full cell with Li@LixTi5O12 as the anode, the cathode LiFePO4 delivers a capacity retention of 78.2% after 550 cycles at 3.6C rate and an N/P ratio = 8.0. This study provides new insights for designing a practical lithium anode.

Exploration of the two-dimensional transition metal phosphide MoP2 as anode for Na/K ion batteries

Transition metal phosphides are regarded to be potential anode materials for alkali metal ion batteries with abundant availability of the constituent elements. However, the volume changes and resulting structure deterioration during the charge-discharge process are challenges. Using evolutionary search combined with ab initio calculations, we discover a dynamically, thermally, and mechanically stable MoP2 monolayer, which turns out to be an excellent anode material for Na-ion batteries providing a high specific capacity of 339 mA h g−1, low diffusion barrier of 0.12 eV, and low open-circuit voltage of 0.48 V. The volume expansion (125%) is found to be decisively smaller than in the case of black phosphorus (443%), for example.

In Situ Forming Na─Sn Alloy/Na2S Interface Layer for Ultrastable Solid State Sodium Batteries

AbstractThe poor interfacial compatibility between sodium superionic conductor (NASICON) electrolyte and metallic sodium anode will lead to severe dendrite penetration, impeding the application of NASICON electrolytes for solid state sodium batteries. Herein, a homogeneous SnS2 coating layer is sputtered on the surface of Na3.4Zn0.1Zr1.9Si2.2P0.8O12 electrolyte to in situ construct a kinetically stable Na─Sn alloy/Na2S interlayer, possessing superior Na affinity, low diffusion barrier, and electronic insulating character to suppress dendrite growth, which is confirmed by experiments and density‐functional theory calculations. Benefiting from the Na─Sn alloy/Na2S interphase, the critical current density of Na3.4Zn0.1Zr1.9Si2.2P0.8O12 increases from 2.4 to 9.4 mA cm−2. In addition, the obtained Na3V2(PO4)3/Na3.4Zn0.1Zr1.9Si2.2P0.8O12@SnS2/Na solid state batteries exhibit a high initial reversible discharge capacity of 115.1 mAh g−1 at 0.1 °C with an initial Coulombic efficiency of 93.6%, and a capacity retention rate of 88.1% after 1000 cycles at 1 C.

Fluorinated boron nitride nanosheet as a high-performance electrode material for ion batteries via first-principles calculations

Developing promising two-dimensional (2D) electrode for ion battery with excellent performances has attracted extensive attention in recent years. Hexagonal boron nitride nanosheet (BNNS) is called “white graphene” due to it has an analogous structure to graphene. BNNS is semiconductor with a relatively large band gap, while it turns into a ferromagnetic half-metal via unilateral fluorination. In this paper, the electronic properties of F-BNNS and its potential application as an electrode material of lithium-ion (LIBs) and sodium ion batteries (SIBs) have been systematically studied via first-principles calculations. It demonstrates that F-BNNS not only exhibits a low diffusion energy barrier but also has a very high storage capacity. The diffusion barriers for Li (Na) diffusing along path I and path II are calculated to be 0.182(0.095) eV and 0.142(0.080) eV, respectively. The low diffusion barriers can guarantee a fast rate during charge/discharge process. Additionally, the storage capacities of F-BNNS are as high as 1244 and 597 mAh g−1 for LIBs and SIBs, which is much higher than that of graphite electrodes (372 mAh g−1). Overall, F-BNNS has promising alternative for an electrode material of LIBs and SIBs in future.

Lignin‐derived carbon with pyridine N‐B doping and a nanosandwich structure for high and stable lithium storage

AbstractBiomass‐derived carbon is a promising electrode material in energy storage devices. However, how to improve its low capacity and stability, and slow diffusion kinetics during lithium storage remains a challenge. In this research, we propose a “self‐assembly‐template” method to prepare B, N codoped porous carbon (BN‐C) with a nanosandwich structure and abundant pyridinic N‐B species. The nanosandwich structure can increase powder density and cycle stability by constructing a stable solid electrolyte interphase film, shortening the Li+ diffusion pathway, and accommodating volume expansion during repeated charging/discharging. The abundant pyridinic N‐B species can simultaneously promote the adsorption/desorption of Li+/PF6− and reduce the diffusion barrier. The BN‐C electrode showed a high lithium‐ion storage capacity of above 1140 mAh g−1 at 0.05 A g−1 and superior stability (96.5% retained after 2000 cycles). Moreover, owing to the synergistic effect of the nanosandwich structure and pyridinic N‐B species, the assembled symmetrical BN‐C//BN‐C full cell shows a high energy density of 234.7 W h kg−1, high power density of 39.38 kW kg−1, and excellent cycling stability, superior to most of the other cells reported in the literature. As the density functional theory simulation demonstrated, pyridinic N‐B shows enhanced adsorption activity for Li+ and PF6−, which promotes an increase in the capacity of the anode and cathode, respectively. Meanwhile, the relatively lower diffusion barrier of pyridinic N‐B promotes Li+ migration, resulting in good rate performance. Therefore, this study provides a new approach for the synergistic modulation of a nanostructure and an active site simultaneously to fabricate the carbon electrode material in energy storage devices.

Inducing Na+ Site Rearrangement Through a Cosubstitution Strategy for Rapid Na Diffusion Kinetics of P2-Type Layered Metal Oxides.

The P2-layered metal oxide cathode materials are crucial for constructing high-rate sodium-ion batteries (SIBs); however, its practical application is hindered by the high Na+ diffusion barrier resulting from Na+/vacancy ordering. Herein, a Li/Zn cosubstitution P2-Na0.67Ni0.33Mn0.67O2 (NLNZM) cathode was synthesized via a sol-gel method assisted with citric acid, which can induce the rearrangement of Na+ sites to disrupt ordered structures. The XRD Rietveld refinement confirms a higher occupancy of Na+ at Nae sites with low diffusion barriers through the Li/Zn cosubstitution. In addition, the highly reversible phase evolution of the NLNZM is confirmed through in situ XRD results, thereby ensuring the stability of the structure with low volume change rate (0.78%). Furthermore, Li and Zn can reduce the surface energy and increase the interlayered distance to achieve rapid interfacial kinetics. As a result, the NLNZM has exhibited a high reversible capacity of 152.8 mAh g-1 and an outstanding rate performance of 103.4 mAh g-1 at 5C. After 200 cycles at 5C, the capacity retention rate is 81.1%. This work proposes a cosubstitution strategy to induce Na+/vacancy disorder for achieving rapid Na+ migration as a cathode material for SIBs.

Proposing TODD-graphene as a novel porous 2D carbon allotrope designed for superior lithium-ion battery efficiency.

The category of 2D carbon allotropes has gained considerable interest due to its outstanding optoelectronic and mechanical characteristics, which are crucial for various device applications, including energy storage. This study uses density functional theory calculations, ab initio molecular dynamics (AIMD), and classical reactive molecular dynamics (MD) simulations to introduce TODD-Graphene, an innovative 2D planar carbon allotrope with a distinctive porous arrangement comprising 3-8-10-12 carbon rings. TODD-G exhibits intrinsic metallic properties with a low formation energy and stability in thermal and mechanical behavior. Calculations indicate a substantial theoretical capacity for adsorbing Li atoms, revealing a low average diffusion barrier of 0.83eV. The metallic framework boasts excellent conductivity and positioning TODD-G as an active layer for superior lithium-ion battery efficiency. Charge carrier mobility calculations for electrons and holes in TODD-G surpass those of graphene. Classical reactive MD simulation results affirm its structural integrity, maintaining stability without bond reconstructions at 2200K.

Endogenous Interfacial Mo-C/N-Mo-S Bonding Regulates the Active Mo Sites for Maximized Li+ Storage Areal Capacity.

Active sites, mass loading, and Li-ion diffusion coefficient are the benchmarks for boosting the areal capacity and storage capability of electrode materials for lithium-ion batteries. However, simultaneously modulating these criteria to achieve high areal capacity in LIBs remains challenging. Herein, MoS2 is considered as a suitable electroactive host material for reversible Li-ion storage and establish an endogenous multi-heterojunction strategy with interfacial Mo-C/N-Mo-S coordination bonding that enables the concurrent regulation of these benchmarks. This strategy involves architecting 3D integrated conductive nanostructured frameworks composed of Mo2C-MoN@MoS2 on carbon cloth (denoted as C/MMMS) and refining the sluggish kinetics in the MoS2-based anodes. Benefiting from the rich hetero-interface active sites, optimized Li adsorption energy, and low diffusion barrier, C/MMMS reaches a mass loading of 12.11mgcm-2 and showcases high areal capacity and remarkable rate capability of 9.6mAhcm-2@0.4mAcm-2 and 2.7mAhcm-2@6.0mA cm-2, respectively, alongside excellent stability after 500 electrochemical cycles. Moreover, this work not only affirms the outstanding performance of the optimized C/MMMS as an anode material for supercapacitors, underscoring its bifunctionality but also offers valuable insight into developing endogenous transition metal compound electrodes with high mass loading for the next-generation high areal capacity energy storage devices.

Evolutionary prediction of novel biphenylene networks as an anode material for lithium and potassium-ion batteries

The discovery of novel materials with compelling properties is more accessible with the help of advanced computational algorithms. Recent experimental synthesis of the biphenylene network (C6) motivated us to discover new BN-doped biphenylene networks (C4BN, C2B2N2, and B4N4) and their applications in Li(K)-ion batteries using an evolutionary algorithm and the first-principles calculations. The thermodynamic, thermal, and mechanical stability calculations and decomposition energy suggest the experimental synthesis of predicted biphenylene networks. Adding BN in the biphenylene networks shows a transition from metal to semimetal to semiconductor. The BN biphenylene network shows an HSE06 band gap of 3.06 ​eV, smaller than h-BN. The C4BN and C2B2N2 biphenylene networks offer Li(K) adsorption energy of −0.56 ​eV (−0.81 ​eV) and −0.14 ​eV (−0.28 ​eV), respectively, with a low diffusion barrier of 178 ​meV (58 ​meV) and 251 ​meV (79 ​meV), and a large diffusion constant of 8.50 ​× ​10−5cm2/s (8.78 ​× ​10−3cm2/s) and 5.33 ​× ​10−6cm2/s (4.12 ​× ​10−3cm2/s), respectively. The calculated Li(K) theoretical capacity of C4BN and C2B2N2 biphenylene networks is 940.21 ​mA ​h ​g−1 (899.01 ​mA ​h ​g−1) and 768.08 ​mA ​h ​g−1 (808.47 ​mA ​h ​g−1), with a low open circuit voltage of 0.34 ​V (0.23 ​V), and 0.17 ​V (0.13 ​V), resulting in very high energy density of 2576.18 ​mW ​h ​g−1 (2445.31 ​mW ​h ​g−1) and 2181.35 ​mW ​h ​g−1 (2263.72 ​mW ​h ​g−1), respectively. Only a slight volume change of 1.6% confirms the robustness of BN-doped carbon-based biphenylene networks. Our findings present novel 2D BN-doped biphenylene networks and a pathway toward their applications in metal-ion batteries.

Boosting Potassium Adsorption and Diffusion Performance of Carbon Anodes for Potassium-Ion Batteries via Topology and Curvature Engineering: From KT-Graphene to KT-CNTs.

We propose a two-dimensional carbon allotrope (named KT-graphene) by incorporating kagome and tetragonal lattices consisting of trigonal, quadrilateral, octagonal, and dodecagonal rings. The introduction of non-hexagonal rings can give rise to the localized electronic states that improve the chemical reactivity toward potassium, making KT-graphene a high-performance anode material for potassium-ion batteries. It shows a high theoretical capacity (892 mAh g-1), a low diffusion barrier (0.33 eV), and a low average open-circuit voltage (0.51 V). The presence of electrolyte solvents is propitious to boost the K-ion adsorption and diffusion capabilities. Moreover, one-dimensional nanotubes (KT-CNTs), rolled up by the KT-graphene sheet, are metallic regardless of the tube diameter. As the curvature increases, KT-CNTs exhibit significantly increased surface activity, which can promote the electron-donating ability of K. Furthermore, the curvature effect greatly enhances the efficiency of K diffusion on the inner surface compared to that on the outer surface.

Graphene-like BGe monolayer as anode material for metal-ions batteries: Computational predictions

Magnesium-, calcium- and potassium-ion batteries (MIBs, CIBs and PIBs) have attracted extraordinary attention as alternative batteries of lithium-ion batteries, due to their due to their abundancies, the low cost, safety. Herein, we investigated the suitability of BGe monolayer as anode material for MIBs, CIBs, and PIBs by using first-principles calculations in framework of density functional theory (DFT). The energy adsorption calculations and the charge transfer analysis show that the hollow site is the most favorable site for Mg, Ca, and K atoms adsorption on the BGe monolayer. In addition, the BGe monolayer has remained the same, preserving its metallic behavior after Mg, Ca and K atoms adsorption, which is suitable for batteries applications. The open circuit voltage ranges from 1.03 V to 1.02, 1.86 V to 1.67 V, and 2.85 V to 2.28 V for Mg, Ca, and K, respectively. Especially, the BGe monolayer exhibits a high theoretical specific capacity, up to 1284.63 mAhg−1 for Mg and Ca, and 642.31 mAhg−1 for K, which are higher than other monolayers. In addition, the BGe monolayer can provide a good charging-discharging processes with a low diffusion barrier of 0.80, 0.52, and 0.17 eV for Mg, Ca, and K-ion, respectively. All these properties indicate that the BGe monolayer is promising anode material for Mg/Ca/K ion batteries.

Decoupling the Kinetic Essence of Iron‐Based Anodes through Anionic Modulation for Rational Potassium‐Ion Battery Design

AbstractPotassium‐ion batteries (PIBs) have favorable characteristics in terms of cell voltage and cost efficiency, making them a promising technology for grid‐scale energy storage. The rational design of suitable electrode materials on a theoretical basis, aiming at high power and energy density, is of paramount importance to bring this battery technology to the practical market. In this paper, a series of iron‐based compounds with different non‐metal anions are selectively synthesized to investigate the nature of kinetic differences induced by anionic modulation. A combination of experimental characterization and theoretical calculation reveals that iron phosphide, with its moderate adsorption energy (Ea) and lowest diffusion barrier (Eb), exhibits the best cycling and rate properties at low electrochemical polarization, which is related to the narrow Δd‐p band center gap that facilitates ion transfer. In addition, the optimization of the electrolyte formula results in the carbon‐supported iron phosphide anode running stably over 2000 cycles at 0.5 A g−1 and exhibiting a high rate capacity of 81.1 mAh g−1 at 2 A g−1. The superior electrochemical properties are attributed to the robust KF‐rich solid electrolyte interphase formed by the highly compatible KFSI in ethylene carbonate (EC)/diethyl carbonate (DEC) configuration.

"Fast-Charging" Anode Materials for Lithium-Ion Batteries from Perspective of Ion Diffusion in Crystal Structure.

"Fast-charging" lithium-ion batteries have gained a multitude of attention in recent years since they could be applied to energy storage areas like electric vehicles, grids, and subsea operations. Unfortunately, the excellent energy density could fail to sustain optimally while lithium-ion batteries are exposed to fast-charging conditions. In actuality, the crystal structure of electrode materials represents the critical factor for influencing the electrode performance. Accordingly, employing anode materials with low diffusion barrier could improve the "fast-charging" performance of the lithium-ion battery. In this Review, first, the "fast-charging" principle of lithium-ion battery and ion diffusion path in the crystal are briefly outlined. Next, the application prospects of "fast-charging" anode materials with various crystal structures are evaluated to search "fast-charging" anode materials with stable, safe, and long lifespan, solving the remaining challenges associated with high power and high safety. Finally, summarizing recent research advances for typical "fast-charging" anode materials, including preparation methods for advanced morphologies and the latest techniques for ameliorating performance. Furthermore, an outlook is given on the ongoing breakthroughs for "fast-charging" anode materials of lithium-ion batteries. Intercalated materials (niobium-based, carbon-based, titanium-based, vanadium-based) with favorable cycling stability are predominantly limited by undesired electronic conductivity and theoretical specific capacity. Accordingly, addressing the electrical conductivity of these materials constitutes an effective trend for realizing fast-charging. The conversion-type transition metal oxide and phosphorus-based materials with high theoretical specific capacity typically undergoes significant volume variation during charging and discharging. Consequently, alleviating the volume expansion could significantly fulfill the application of these materials in fast-charging batteries.

Understand the effect of the confinedtrifluoromethane sulfonate (OTf−) anions by the adjacent MXene nanosheets on oriented design of Zn ion storage

Ion pre-intercalation regulating the tunnel structure of electrode materials accelerates Zn2+ insertion kinetics to realize a high energy storage contribution of Zn-ion batteries. However, electrostatic interaction induced by the pre-intercalated cation and multivalent Zn2+ ions hinders the insertion of Zn2+/H+. In order to retain the negative interlayer surface, herein, OTf− anions were intercalated into the confined spacing by MXene via an electrochemical-driven method. Without changing the potential state of the interlayer spacings, OTf− anion induced a regulated interlayer distance, and a higher oxidation state of V based on the space occupation and the electron transfer mechanism. Consequently, the zinc ion storage capacity of V2CTx MXene increases from 125.2 to 288.7 mAh/g at 0.5 A/g. Interestingly, the negatively charged MXene surface was still intact, which presents lower diffusion barriers of the Zn2+ ions. The merits of anion pre-intercalation are highlighted and provide new insights into the ion storage function-oriented design of MXene.

Beyond LiF: Tailoring Li2O-Dominated Solid Electrolyte Interphase for Stable Lithium Metal Batteries.

The components and structures of the solid-electrolyte interphase (SEI) are critical for stable cycling of lithium metal batteries (LMBs). LiF has been widely studied as the dominant component of SEI, but Li2O, which has a much lower diffusion barrier for Li+, has rarely been investigated as the dominant component of SEI. The effect of Li2O-dominated SEI on electrochemical performance still remains elusive. Herein, an ultrastrong coordinated cosolvation diluent, 2,3-difluoroethoxybenzene (DFEB), is designed to modulate solvation structure and tailor Li2O-dominated SEI for stable LMBs. In the DFEB-based LHCE (DFEB-LHCE), DFEB intensively participates in the first solvation shell and synergizes with FSI- to tailor an Li2O-dominated inorganic-rich SEI which is different from the LiF-dominated SEI formed in conventional LHCE. Benefiting from this special SEI architecture, a high Coulombic efficiency (CE) of 99.58% in Li||Cu half cells, stable voltage profiles, and dense and uniform lithium deposition, as well as effective inhibition of Li dendrite formation in the symmetrical cell, are achieved. More importantly, the DFEB-LHCE can be matched with various cathodes such as LFP, NCM811, and S cathodes, and the Li||LFP full cell using DFEB-LHCE possesses 85% capacity retention after 650 stable cycles with 99.9% CE. Especially the 1.5 Ah practical lithium metal pouch cell achieves an excellent capacity retention of 89% after 250 cycles with a superb average CE of 99.93%. This work unravels the superiority of the Li2O-dominated SEI and the feasibility of tailoring SEI components through modulation of solvation structures.

First-principles calculation of electronic properties and diffusion barriers of Sc2CCl2 and Sc2CF2 for metal (Li, Na, K) ion batteries

MXenes have emerged as promising candidate for energy storage devices because of their superior properties. In this work, the electronic properties, low open circuit voltage (OCV) and diffusion barrier of Li, Na, K adsorption on Sc2CCl2 and Sc2CF2 monolayers are investigated by density functional theory. The most stable adsorption site is confirmed because of the shortest adsorption height and largest adsorption energy. The adsorptions of Li/Na/K on Sc2CCl2 and Sc2CCF2 induce the semiconductor–metal transition. Na-Sc2CF2 and Li-Sc2CF2 have higher theoretical capacity (CM), low open circuit voltage (OCV) and diffusion barriers, so they are more suitable as anode materials for Na-ion and Li-ion batteries. The analysis of charge transfer indicates that the adsorbed atoms in Sc2CF2 monolayer lose more electrons than the adsorbed atoms in Sc2CCl2 system because of stronger electronegativity of F.

Insight into the interface chemical stability of the solid electrolyte Li1/2La1/2TiO3 and the Li/Li–In alloy anode

The LLTO|LiIn2 interface exhibits a reduced binding affinity of Li+ with the surrounding oxygen atoms compared to the LLTO|Li interface, resulting in a lower diffusion barrier and facilitating efficient Li+ transport.