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At least 73 records · Page 4

Effects of Applied Interfacial Pressure on Li-Metal Cycling Performance and Morphology in 4 M LiFSI in DME

Lithium-metal anodes can theoretically enable 10x higher gravimetric capacity than conventional graphite anodes. However, Li-metal anode cycling has proven difficult due to porous and dendritic morphologies, extensive parasitic solid electrolyte interphase reactions, and formation of dead Li. We systematically investigate the effects of applied interfacial pressure on Li-metal anode cycling performance and morphology in the recently developed and highly efficient 4 M lithium bis(fluorosulfonyl)imide in 1,2-dimethoxyethane electrolyte. We present cycling, morphology, and impedance data at a current density of 0.5 mA/cm 2 and a capacity of 2 mAh/cm 2 at applied interfacial pressures of 0, 0.01, 0.1, 1, and 10 MPa. Cryo-focused ion beam milling and cryo-scanning electron microscopy imaging in cross section reveal that increasing the applied pressure during Li deposition from 0 to 10 MPa leads to greater than a fivefold reduction in thickness (and therefore volume) of the deposited Li. This suggests that pressure during cycling can have a profound impact on the practical volumetric energy density for Li-metal anodes. A “goldilocks zone” of cell performance is observed at intermediate pressures of 0.1–1 MPa. Increasing pressure from 0 to 1 MPa generally improves cell-to-cell reproducibility, cycling stability, and Coulombic efficiency. However, the highest pressure (10 MPa) results in high cell overpotential and evidence of soft short circuits, which likely result from transport limitations associated with increased pressure causing local pore closure in the separator. All cells exhibit at least some signs of cycling instability after 50 cycles when cycled to 2 mAh/cm 2 with thin 50 μm Li counter electrodes, though instability decreases with increasing pressure. In contrast, cells cycled to only 1 mAh/cm 2 perform well for 50 cycles, indicating that capacity plays an important role in cycling stability.

25 ENERGY STORAGE↗

Pt Catalysts Modified with Manganese Oxide through Atomic Layer Deposition for CO Oxidation: Establishing a Coating Layer above or below Pt

The effect of atomic layer deposition (ALD) of manganese oxide on CO oxidation over Pt/Al2O3 is investigated. Two types of catalysts with a thin MnOx layer coated on or under the Pt nanoparticles (NPs) are prepared, and a pristine Pt/Al2O3 catalyst is used as a reference sample. The addition of the ALD layers improves the catalyst durability and both catalysts with MnOx exhibit greater stability after thermal aging at 1073-K. Besides, MnOx promotes CO oxidation through active Pt-MnOx interfacial sites, showing a reaction rate up to 35-fold faster than that of unmodified Pt. Interestingly, the CO adsorption ability of the Pt catalysts with MnOx overcoats is greatly suppressed after the high-temperature calcination; however, the reaction rate of CO oxidation is still excellent. This phenomenon is because the uniformly covered MnOx with two atomic layers diminishes the exposed Pt surface, but the reaction near the Pt-MnOx interfacial site still occurs. Our results guide the effective use of ALD, which is actively applied to heterogeneous catalysis, and provide a novel direction to control metal-assisted interactions.

36 MATERIALS SCIENCE↗

Directing High-Efficiency Na Plating with Carbon–Aluminum Junction Interfaces for Anode-Free Na Metal Batteries

Anode-free sodium metal batteries are highly promising for future energy storage but suffer from much faster cycling degradation as they are sensitive to even trace levels of irreversible side reactions. This work focuses on the most practical Al foil current collectors and systematically examined the effect of nano-sized carbon coating on improving the Na plating and stripping stability. We identified that the carbon-Al junction interface generated by carbon coating enabled more uniform Na depositing with lower overpotentials, delivering higher than 99.8% Faradaic efficiencies for a wide range of cycling currents between 0.5 and 3.0 mA cm -2 . This performance is much better than the 96.4% efficiency observed on uncoated Al foils under the same conditions, and was also confirmed under lean electrolyte and freezing electrolyte conditions, and can be attributed to the stronger interfacial binding and enhanced sodiophilic properties of the carbon-aluminum junction sites. Furthermore, these sites not only ensure uniform Na plating but also eliminates side reactions that would otherwise cause electrolyte depletion. As a result, Na-metal free full cells assembled with high capacity Na 3 V 2 (PO 4 ) 3 cathode delivered ~ 85% capacity retention for 100 cycles, higher than the 73% of retention of uncoated Al foil.

25 ENERGY STORAGE↗

Atomic- and Molecular-Scale Interphase Engineering for High-Performance Solid-State Batteries

Solid-state batteries (SSBs) promise a decisive advance beyond conventional Li-ion systems, yet their development remains constrained by persistent solid–solid interfacial instabilities that degrade performance and durability. Interfaces between solid electrolytes and both cathodes and Li metal often exhibit poor wettability, limited physical contact, and high charge–transfer resistance, leading to chemical decomposition, mechanical failure, and impedance growth. Overcoming these limitations requires interphase engineering with atomic-scale precision—capabilities that conventional coating methods cannot reliably deliver. Atomic layer deposition (ALD) and molecular layer deposition (MLD) uniquely meet this need by enabling ultrathin, conformal, and composition-tunable films that stabilize reactive surfaces, suppress parasitic reactions, and regulate Li-metal morphology. Importantly, this Perspective highlights ALD/MLD systems that have already demonstrated effectiveness in liquid-electrolyte cells and discusses how these validated strategies can be deliberately translated to solid-state architectures. By grounding future directions in experimentally proven concepts rather than speculative hypotheses, we outline how atomic- and molecular-scale design principles can accelerate the development of robust, high-performance SSB technologies.

atomic and molecular layer deposition↗

Electronic Excitation‐Driven β‐Ga 2 O 3 Metastability Transformation and Self‐Organization Mechanism: β→κ/γ/δ Phases

Here, irradiation-driven multiphase self-organization presents emergent opportunities for the customization of nanoscale engineering properties, dynamically tuning strain-field distributions and interfacial electronic structures. Responding to intense electronic excitation-induced energy deposition, the dominant phase transformations, with varying Gibbs free energy $Δ,G^o_f$ are confirmed as β → κ → γ → δ that are located in specific microregions for Gallium (III) oxide (Ga 2 O 3 ), as follows: (i) Surface-localized interstitial accumulation under compressive stress triggers β → δ via semi-coherent interface formation. (ii) Tensile stress within latent tracks drives vacancy-mediated oxygen layer truncation (4/12 periodicity along ⟨0001⟩), stabilizing coherent 4H (ABCB) κ and 3C (ABC) β (ABC) interfaces through strain-compensated octahedral distortion. (iii) Screw dislocation-mediated lattice relaxation induces β → γ via cation disordering (Ga 3+ occupancy at β-interstitial sites), forming metastable spinel γ with mixed occupancy across 16d/8a Wyckoff sites. Irradiation-driven β-Ga 2 O 3 →κ/γ/δ transitions, as mechanistically revealed via inelastic thermal spike (i-TS) calculations and molecular dynamics simulations, induce defect-mediated nonlinear photoresponse, critical for optoelectronic engineering.

Han, Xinqing [Shandong Univ., Jinan (China)]↗

Ionic‐Liquid Free and Flexible Transistors Made of 2D Material Inks

The development of thin-film transistors (TFTs) using 2D materials is crucial for enabling scalable, low-cost, and flexible electronics. Currently, 2D TFTs with the highest performance have been achieved by using ionic-liquid gating (ILG), a technique suited for proof-of-concept studies. However, ILG suffers from slow switching speeds, temperature sensitivity, poor long-term stability, and integration challenges, making it unsuitable for practical use. Moreover, typical fabrication methods for 2D TFTs involve harsh conditions such as strong acids or high temperatures (>300 °C), limiting integration with flexible substrates. This work provides the first demonstration of an ILG-free, all-2D-material TFT fabricated onto a flexible substrate. Water-based graphene and hexagonal boron nitride (h-BN) inks are printed to deposit the electrodes and dielectric layers, respectively. The MoS 2 channel is produced via supramolecular interfacial self-assembly, yielding uniform, monolayer-rich films transferable to rigid and flexible substrates. The resulting TFTs operate below 3 V, exhibit negligible leakage current, and achieve field-effect mobilities up to 0.46 cm 2 V −1 s −1 (rising to 2.47 cm 2 V −1 s −1 with silver electrodes) measured under ambient conditions, while maintaining excellent mechanical flexibility. This work establishes a low-cost and scalable solution-processable platform for flexible electronics based on 2D materials that match requirements for practical applications.

2D materials↗

Stable all-solid-state sodium-sulfur batteries for low-temperature operation enabled by sodium alloy anode and confined sulfur cathode

All-solid-state sodium-sulfur (Na-S) batteries are promising for stationary energy storage devices because of their low operating temperatures (less than 100 °C), improved safety, and low-cost fabrication. Using Na alloy instead of Na metal as an anode in Na-S batteries can prevent dendrite growth and improve interfacial stability between the anode and solid electrolytes to achieve long-cycling stability. A high-sulfur content cathode possessing high sulfur utilization is also important to enable an energy-dense Na-S battery. In this work, we studied Na-Sb and Na- Sn alloy anodes and demonstrated the superiority of Na 3 Sb alloy undergoing a stable Na alloying/dealloying process at 0.04 mA cm -2 for over 500 hours. Combining the optimized Na3Sb alloy anode with sulfur-carbon composites prepared by the vapor deposition approach, the full cell shows a high sulfur specific capacity and improved rate performance. Moreover, the all-solid-state Na alloy-S battery can deliver a high initial discharge specific capacity of 1377 mAh g -1 and maintain good capacity retention of 70 % after 180 cycles at 60 °C. Further, post-cycle characterizations show that both the anode and cathode perform a reversible discharge/charge process after the 1st cycle, and the cathode undergoes significantly rearranged distributions of carbon and solid-state electrolytes after 180 cycles due to severe volume change induced by repeated sodiation/desodiation process.

25 ENERGY STORAGE↗

Spin orbit torque in ferromagnet/topological-quantum-material heterostructures

The main objective of this proposal was to investigate the spin-orbital driven phenomena in topological insulator (TI)/ferromagnet (FM) or transition metal (TM) heterostructures. In particularly, we tried to utilize the spin-momentum locking properties on the surface of TIs to achieve ideal spin-orbit torques (SOTs). In practice, we found that the surface properties have been greatly modified, resulting in much more complicated magneto-transport behaviors than what is expected in SOT-driven magnetotransport. Through systematic and extended investigations, we start to unravel that the nonlinear magnetotransport properties, which was, in the past, mainly attributed to SOT-driven phenomena, can be used to infer the modification of the electronic band structures of TIs and spin textures in FMs which are closely related with charge-spin interconversion phenomena. Regarding the band structures In TIs, we find under electrostatic perturbations imposed by deposition of nonmagnetic TMs, the quantum well states formed on the surface of TIs develop substantial Rashba spin-splitting, which is detected as a bilinear magnetoresistance (BMR). Under magnetic perturbations, the nonlinear planar Hall effect (NPHE) in the topological surface states is greatly enhanced, possibly reflecting the modified surface band structure due to time-reversal symmetry breaking. In a double HM/FM heterostructure where the magnetic anisotropy can be robustly tuned, we observed second-harmonic Hall voltage responses corresponding to domain wall structures with fixed chirality, stabilized by interfacial Dzyaloshinskii–Moriya interaction (DMI). In addition, in the linear transport regime, we utilized inverse-SHE-induced anomalous Hall effect in Pt to probe the exchange bias on the surface of a doped magnetic insulator Tm 3 Fe 5 O 12 .

36 MATERIALS SCIENCE↗

Emergent solvation phenomena in non-aqueous electrolytes with multiple anions

As the search for new battery chemistries with higher capacities and more stable supply chains expands, requiring increasingly complex electrolytes with multiple solvents and anions, it is becoming clear that understanding and controlling the working cation solvation structure is key to enabling improved stability and reversibility. In this work, we discover an emergent solvation behavior in multivalent electrolytes containing multiple anions, where bis(trifluoromethane sulfonyl) imide (TFSI⁻) anions that are fully dissociated in isolation form contact ion pairs with Zn 2+ when combined with more strongly coordinating halides. This coordination modifies the electrochemical response, activating additional redox species as the halide association strength weakens (i.e., Cl⁻ > Br⁻ > I⁻) and systematically lowering overpotentials for metal deposition. This work suggests a completely new framework for electrolyte design in which anion chemistry can be used to tune both the bulk speciation and the interfacial solvation structure, enabling profound changes to the electrochemical behavior of the system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Weakly Solvating Electrolyte to Enable Lithium- and Manganese-Rich Cathode-Based Li-Ion Batteries

Traditional ethylene carbonate (EC)-based electrolytes exhibit strong solvation power at the surface of the layered transition metal oxide cathodes, which accelerates transition metal dissolution. The subsequent migration and deposition of dissolved transition metal species on the anode surface lead to significant capacity fading. To overcome this difficulty, we report a weakly solvating, all-fluorinated electrolyte designed to mitigate transition metal dissolution. For the first time, the role of electrolyte solvation in suppressing transition metal dissolution is systematically investigated. The tailored electrolyte significantly reduces transition metal dissolution and enhances the electrochemical performance of Li- and Mn-rich (LMR) cathode/graphite cells. This solvation-modulating strategy offers a broadly applicable framework for stabilizing interphases in other earth-abundant cathode chemistries, which similarly demand kinetic protection against interfacial degradation.

25 ENERGY STORAGE↗

Suppressing Phase Segregation and Improving Stability in Mixed-Halide Perovskites through Spinel Oxide-Directed Epitaxy

Mixed-cation mixed-halide perovskite compositions are essential for achieving the required bandgaps for high-efficiency multijunction photovoltaics, yet their stability remains limited by interfacial defects, phase segregation, and degradation. Here, we introduce spinel oxides as a new family of lattice-matched substrates that enable crystalline, phase-pure, compositionally-uniform, bromide-rich perovskite film growth. The effect of spinel oxides is two-fold: reducing defects at the bottom interface by templating film growth and inducing beneficial compressive strain through mismatch-dependent substrate-perovskite lattice coupling. Spinel oxide substrates facilitate growth of highly crystalline films and eliminate detrimental secondary phases across thicknesses. Using grazing incidence X-ray diffraction, X-ray fluorescence, cathodoluminescence–scanning electron microscopy, cryogenic photoluminescence, and density functional theory, we reveal that Mg-halide bonds at the bottom interface induce lattice mismatch-dependent compressive strain that suppresses halide segregation and further reduces defect formation. In addition, films grown on spinel oxides maintain over 87% of the perovskite phase after 12 h under 100% relative humidity, as monitored by in situ grazing incidence wide-angle X-ray scattering (GIWAXS), compared to less than 70% for control samples. This work extends lattice matching from vapor-deposited epitaxial semiconductors to solution-processed halide perovskites to establish a broadly applicable strategy for defect suppression, phase homogenization, and long-term stability. Based on the fundamental science explored here, we set the stage for the development of lattice-matched spinel oxide charge transport layers to be integrated into perovskite solar cells and other optoelectronic devices.

36 MATERIALS SCIENCE↗

Self-Assembly Interactions in Magnetite-Coated Cellulose Nanocrystals: Implications for Magnetic Hyperthermia Applications

Magnetic cellulose nanocrystal (MCNC) nanocomposites are promising sustainable and biocompatible platforms for magnetic hyperthermia; however, the molecular mechanisms governing Fe 3 O 4 adsorption and deposition onto CNCs remain poorly understood. Here, sulfated (S-CNC) and TEMPO-oxidized CNCs (T-CNC) were used to prepare nanocomposites at 1:2 and 1:4 CNC:Fe 3 O 4 mass ratios, enabling a systematic evaluation of how surface chemistry and nanoparticle loading dictate interfacial interactions and magneto-colloidal behavior. Bare magnetite nanoparticles were 21 ± 5 nm by TEM but grew to 144 ± 18 in the DLS measurement at pH 7. The S-CNC nanocomposites had hydrodynamic sizes between 144 and 210 nm, not much larger than the 140 nm long CNC rods, suggesting an enhanced dispersion stability compared to Fe3O4 alone. X-ray photoelectron spectroscopy combined with density functional theory revealed that −OH and −COOH groups drive electrostatic adsorption with charge transfer from Fe 3 O 4 to the CNC surface, while T-CNCs showed more favorable adsorption energies and evidence of covalent Fe−O bonding. Vibrating sample magnetometry demonstrated superparamagnetic behavior for all samples, with S-CNC/Fe 3 O 4 1:4 and 1:2 displaying saturation magnetizations of 78 and 77 emu/g-Fe 3 O 4 , close to the 83 emu/g of bare magnetite. The T-CNC composites showed lower (60 and 66 emu/g-Fe3O4) saturation magnetizations. Zero-field-cooled/field-cooled measurements resulted in a blocking temperature of 112 K for all samples, except T-CNC/Fe 3 O 4 1:2 (100 K). Magnetic hyperthermia studies revealed that specific absorption rate (SAR) increased with field strength and Fe 3 O 4 content; however, S-CNC/Fe 3 O 4 (1:2) achieved the highest intrinsic SAR per gram of Fe 3 O 4 (649 W/g-Fe 3 O 4 ) likely due to its anisotropy and fast magnetic relaxation. Cytotoxicity assays confirmed that all nanocomposites were nontoxic toward mammalian cells. These results establish quantitative structure−property relationships between CNC surface chemistry, interfacial bonding mechanisms, and magnetic heating performance, providing a foundation for rational design of biocompatible magnetic nanocomposites for hyperthermia and related applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A high-capacity Sn metal anode for aqueous acidic batteries

Aqueous acidic batteries as a good choice to respond battery diversity, delivering safety, cost, environmental friendliness and high-power necessary for renewable energy storage. However, the practical adoption is greatly challenged by low-voltage and energy density due to the inadequate metal anode materials. Here we report an interfacial regulated Sn metal anode as the solution of the last piece of the puzzle. In this study, the ease of recycling, low potential, fast redox kinetics, and high capacity of Sn perfectly fit the battery system, and the Sn metal shedding critical issue is successfully suppressed by promoting uniform deposition for added interaction from alloying. Consequently, this reversible Sn anode with 442 mAh g -1 matches well to different types of cathodes. The as-assembled acidic batteries also demonstrate sufficient output voltage (up to 1.7 V), energy density (up to 312 Wh kg -1 based on both electrodes), kinetics (up to 24 C) and stability (up to 2400 cycles).

25 ENERGY STORAGE↗

Toward durable stacks: glass-ceramic sealants for intermediate-temperature protonic ceramic electrochemical systems

Protonic ceramic electrochemical cells (PCECs) are emerging as promising technologies for efficient energy conversion and hydrogen production because they operate at intermediate temperatures with improved efficiency and durability compared with conventional solid oxide electrochemical cells. However, the long-term reliability and commercialization of PCEC stacks remain strongly limited by the performance of sealants, which are required to maintain gas tightness, electrical insulation, and mechanical integrity under harsh thermal and chemical environments. Among various sealing approaches, glass-ceramic sealants are considered the most practical and scalable due to their excellent wettability, chemical tunability, and strong interfacial adhesion. This review provides a comprehensive overview of recent advances in glass-ceramic sealants for intermediate-temperature protonic ceramic electrochemical systems. The fundamental design principles of sealant compositions are first discussed, followed by recent developments in deposition methods, sintering strategies, surface treatments, and degradation monitoring techniques. Particular attention is given to the unique challenges associated with PCEC operating conditions, including hydrothermal degradation, interfacial reactions with barium-containing electrolytes, and thermal mismatch. Finally, future opportunities involving sustainable materials, multiscale modeling, additive manufacturing, and artificial intelligence-assisted sealant optimization are highlighted.

glass–ceramic sealants↗

Enhancing Acidic Oxygen Evolution Activity by Controlling Oxidation State of Iridium

Iridium oxides with high oxidation states have been reported to be effective in enhancing the acidic oxygen evolution reaction (OER) performance. Herein, we develop ultrasmall IrO x nanoparticles (NPs) over titanium nitride (TiN), which undergoes surface oxidation under oxidative conditions to form oxygen-modified TiN (oxi-TiN), enabling the formation of highly oxidized Ir δ+ (δ > 4). This IrO x /oxi-TiN catalyst delivers higher Ir mass activity than commercial IrO 2 , while comparable stability is maintained. The superior OER activity of IrO x /oxi-TiN is further demonstrated in a proton exchange membrane water electrolyzer (PEMWE), requiring only 1.88 V to reach 3 A cm −2 , achieving the U.S. Department of Energy 2025 target (1.90 V at 3 A cm −2 ). In situ X-ray absorption spectroscopy (XAS) confirms that the superior OER activity of IrO x /oxi-TiN originates from highly oxidized Ir δ+ under OER conditions. Further, density functional theory (DFT) calculations reveal a general correlation between the oxidation state of Ir and OER overpotential. Specifically, the introduction of interfacial oxygen at the Ir/TiN interface increases the oxidation state of deposited Ir δ+ from δ < 4 to δ > 4, decreasing the OER overpotential. This study highlights the critical role of high oxidation states of Ir δ+ in enhancing OER activity, providing guidance for the development of advanced acidic OER catalysts.

In situ measurements↗

Enhancing Acidic Oxygen Evolution Activity by Controlling Oxidation State of Iridium

Iridium oxides with high oxidation states have been reported to be effective in enhancing the acidic oxygen evolution reaction (OER) performance. In this work, we develop ultrasmall IrO x nanoparticles (NPs) over titanium nitride (TiN), which undergoes surface oxidation under oxidative conditions to form oxygen‐modified TiN (oxi‐TiN), enabling the formation of highly oxidized Ir δ+ (δ > 4). This IrO x /oxi‐TiN catalyst delivers higher Ir mass activity than commercial IrO 2 , while comparable stability is maintained. The superior OER activity of IrO x /oxi‐TiN is further demonstrated in a proton exchange membrane water electrolyzer (PEMWE), requiring only 1.88 V to reach 3 A cm −2 , achieving the U.S. Department of Energy 2025 target (1.90 V at 3 A cm −2 ). In situ X‐ray absorption spectroscopy (XAS) confirms that the superior OER activity of IrO x /oxi‐TiN originates from highly oxidized Ir δ+ under OER conditions. Density functional theory (DFT) calculations reveal a general correlation between the oxidation state of Ir and OER overpotential. Specifically, the introduction of interfacial oxygen at the Ir/TiN interface increases the oxidation state of deposited Ir δ+ from δ < 4 to δ > 4, decreasing the OER overpotential. This study highlights the critical role of high oxidation states of Ir δ+ in enhancing OER activity, providing guidance for the development of advanced acidic OER catalysts.

58 GEOSCIENCES↗

Critical role of oxide anchoring groups in organic electron transport layers for perovskite solar cell stability

Charge transport layers (CTLs) play a critical role in the performance and long-term stability of perovskite solar cells (PSCs) by facilitating efficient charge extraction and providing interfacial stabilization. For organic CTLs, different functional groups have been designed to modulate the interactions with the substrate. Anchoring groups are used to establish strong adhesion to transparent conductive oxides (TCOs) but are not routinely incorporated in organic CTL design. In this study, we investigate the influence of anchoring groups in organic electron transport layers (ETLs) on PSC performance and stability by synthesizing and evaluating two naphthalene diimide (NDI)-based ETLs: NDI-(PhPA) 2 , functionalized with polar phenyl phosphonic acid (PhPA) groups, and NDI-(PhBr) 2 , modified with nonpolar bromophenyl (PhBr) groups. X-ray photoelectron spectroscopy confirms that PhPA functionalization leads to NDIs anchored onto fluorine-doped tin oxide (FTO) following chemical bath deposition, while NDI-(PhBr) 2 shows no detectable surface presence after deposition. We show that NDI-(PhPA) 2 deposits as a thin film on FTO, exhibiting strong adhesion, high solvent resistance, and enhanced light and thermal stability, achieving a maximum device efficiency of 14.3%. Stability assessments conducted under continuous illumination at 25 °C for 200 hours and at 65 °C for 100 hours demonstrate performance on par with TiO 2 -based ETLs. In contrast, NDI-(PhBr) 2 , which lacks strong anchoring interactions, fails to adhere to the FTO surface, resulting in a rapid decrease in efficiency over a few hours, comparable to devices without an ETL. These findings highlight the importance of anchoring groups in organic CTLs for achieving long-term PSC stability under operational conditions.

Kim, Sanggyun [Georgia Institute of Technology, At↗

Electrolyte Reactivity on the MgV 2 O 4 Cathode Surface

Predictive understanding of the solvation-dependent reactivity and molecular interaction of electrolyte ions and solvent molecules on reactive electrodes has been a major challenge but is essential for addressing instabilities and surface passivation that occur at electrode-electrolyte interface (EEI) of multivalent Mg batteries. In this work, the isolated intrinsic reactivities of prominent chemical species present in magnesium bis(trifluoromethanesulfonimide) (Mg(TFSI) 2 ) in diglyme (G2) electrolytes, including ionic (TFSI - , [Mg(TFSI)] + , [Mg(TFSI):G2] + , [Mg(TFSI):2G2] + ) as well as neutral molecules (G2) on magnesium vanadate cathode (MgV 2 O 4 ) surface has been studied using a combination of first-principles calculations and multimodal analysis of well-defined cathode electrolyte interphase (CEI) layers. Here, our calculations show that non-solvated [Mg(TFSI)] + is the strongest adsorbing species on the MgV 2 O 4 surface compared to all other ions while fully solvated [Mg(TFSI):2G2] + are least favorable to decomposition. The cleavage of C-S bonds in TFSI - to form CF 3 - is predicted to be most desired pathway for all ionic species, which is followed by the cleavage of C-O bonds of G2 to yield CH 3 + or OCH 3 - species. The strong stabilization and electron transfer between ionic electrolyte species and MgV 2 O 4 is found to significantly favor these decomposition reactions on the surface compared to intrinsic gas phase dissociation. Experimentally, we used state-of-the-art ion soft landing to selectively deposit mass-selected TFSI - , [Mg(TFSI):G2] + and [Mg(TFSI):2G2] + on MgV 2 O 4 thin film to form well-defined electrolyte-MgV 2 O 4 interface. Analysis of soft-landed interphase using X-ray photoelectron, X-ray absorption near edge structure, electron energy-loss spectroscopies as well as transmission electron microscopy confirmed the presence of decomposition species (e.g., MgFx, carbonates) formed in the interfacial region and the higher amount of MgFx with [Mg(TFSI):G2] + , which corroborates the theoretical observation. Overall, we established the mechanistic pathway for the electrolyte-induced formation of passivating fluorides on MgV 2 O 4 cathode facilitated by the surface adsorption and charge transfer, which provided essential knowledge for rational design of stable electrolytes for multivalent cathodes.

Cathode-electrolyte interphase formation↗