Revealing the interfacial kinetic mechanisms in high-entropy doped Na$_3$V$_2$(PO$_4$)$_3$ through electrochemical investigation and distribution of relaxation times
We designed a high-entropy doped NASICON cathode, Na$_3$V$_{1.9}$(CrMoAlZrNi)$_{0.1}$(PO$_4$)$_3$ and investigate its electrochemical performance for sodium-ion batteries (SIBs) to understand the diffusion mechanism including distribution of relaxation times analysis of interfacial kinetics. This trace doping induces high-entropy mixing at the vanadium site, tuning the lattice and enhancing specific capacity, activating V$^{4+}$/V$^{5+}$ redox couple 3.95~V. Interestingly, it delivers a reversible capacity of 119~mAh~g$^{-1}$ at 0.1~C, and demonstrate excellent stability of 68\% after 1000 cycles at 10~C. The calculated diffusion coefficient values are found within the range of \(10^{-11}\)--\(10^{-13}~\mathrm{cm^2\,s^{-1}}\). The systematic investigation of temperature and voltage-dependent impedance data using the distribution of relaxation times provides deeper insights into the underlying charge-transfer and transport processes. The full cells with hard carbon delivers 326~Wh~kg$^{-1}$ (with respect to cathode mass) at $\approx$3.2~V and retained $\sim$79\% capacity after 100 cycles at 2~C. Our study opens new avenues for developing high-entropy doped cathodes for enhanced structural stability, extended redox activity, and optimized electrochemical kinetics for practical implementation of SIBs.
Joint Density-Functional Theory of the Electrode-Electrolyte Interface: Application to Fixed Electrode Potentials, Interfacial Capacitances, and Potentials of Zero Charge
Favorable Interfacial Chemomechanics Enables Stable Cycling of High Li-Content Li-In/Sn Anodes in Sulfide Electrolyte Based Solid-State Batteries
固态电池（SSB）可以在电池安全性和能量密度方面提供范式转变。然而，这一前景取决于将高性能电极与最先进的固体电解质集成的能力。例如，锂（Li）金属，最高能量密度的阳极候选者，遭受导致电池故障的严重界面化学机械问题。In/Sn的Li合金是有吸引力的替代品，但它们的开发主要限于低容量（低Li含量）和富In的Li $_x$ In（x $\leq$ 0.5）。在这里，基本的电化学机械行为的Li-In和Li-Sn合金的不同Li化学计量是解开硫化物电解质为基础的SSB。通过控制合成和制造技术开发的金属间化合物电极显示出令人印象深刻的（电）化学稳定性，其中Li $_6$ PS $_5$ Cl作为固体电解质，并且在电化学Li插入/脱嵌期间在最佳堆叠压力下保持近乎完美的界面接触。通过计算和电化学研究的结合，揭示了它们在锂迁移势垒随组成的有趣变化及其对观察到的锂循环过电位的影响。合金的稳定界面化学力学允许在相对高的电流密度（1 mA cm $^{-2}$）和容量（1 mAh cm $^{-2}$）下的长期无枝晶Li循环（>1000 h），如对于Li $_{13}$ In $_3$和Li $_{17}$ Sn $_4$所证明的，与低Li含量类似物相比，从容量和成本考虑，这是更期望的。这些认识对锂离子电池用高容量Li-In/Sn合金阳极的开发具有指导意义。
Revealing the formation and electrochemical properties of bis(trifluoromethanesulfonyl) imide intercalated graphite with first-principles calculations
据报道，石墨作为双离子电池的阴极和阳极主体材料具有阴离子和阳离子嵌入能力。本文采用第一性原理计算研究了离子液体电解质中的二（三氟甲磺酰基）亚胺（TFSI）阴离子对石墨的插层作用。我们建立了TFSI-C $_n$化合物的模型，系统地增加石墨烯片的晶胞尺寸，并通过计算形成能来研究它们的稳定性，导致线性下降并达到稳定极限。通过确定形成稳定化合物的晶胞尺寸，我们发现TFSI-C $_n$的层间距和相对体积膨胀率随着TFSI插层浓度的增加而增加。在30 mAh g $^{-1}$至54 mAh g $^{-1}$的比容量范围内，电极电压被确定为在3.8 V至3.0 V的范围内，与实验一致。此外，TFSI迁移的50 meV以下的非常低的活化势垒和良好的电子导电性给出了使用这些化合物作为有前途的阴极的证据。通过对电荷转移过程的分析，阐明了TFSI-C $_n$的形成机理，为石墨基阴极材料的开发提供了新的前景。
Regulation of Interfacial Chemistry by Coupled Reaction-Diffusion Processes in the Electrolyte: A Stiff Solution Dynamics Model for Corrosion and Passivity of Metals
Computational Insights into PEMFC Durability: Degradation Mechanisms, Interfacial Chemistry, and the Emerging Role of Machine Learning Potentials
Organization for Research and Development of Innovative Science and Technology, Kansai University（关西大学创新科学技术研发组织）；Department of Chemistry and Materials Engineering, Faculty of Chemistry, Materials and Bioengineering, Kansai University（关西大学化学·材料·生物工程学院化学与材料工程系）
Revealing the Atomic-Scale Structure of the Copper Sulfuric Acid Interface
Max Planck Institute for Sustainable Materials（马克斯·普朗克可持续材料研究所）；Gyeongsang National University（庆尚国立大学）；Imperial College London（伦敦帝国理工学院）；University of Toronto（多伦多大学）；Univ Rouen Normandie, CNRS, INSA Rouen Normandie, Groupe de Physique des Matériaux（鲁昂诺曼底大学，法国国家科学研究中心，鲁昂诺曼底国立应用科学学院，物质物理研究组）；KU Leuven（荷语鲁汶大学）
Enhanced interfacial charge transfer by Z-scheme in defect-mediated ZnO-CdS nano-composite with rGO as a solid-state electron mediator for efficient photocatalytic applications
An Effective Strategy to Enable Argyrodite Sulfides as Superb Solid-State Electrolytes: Safeguarding Remarkable Ionic Conductivity and Interfacial Stability with Electrodes
