从第一性原理研究$ {\bf CeRhSn} $中化学压强与氢嵌入效应的相互作用

氢嵌入对$ {\bf ScFe_2} $磁性影响的从头算研究

Ab initio approach of the hydrogen insertion effects on the magnetic properties of $ {\bf ScFe_2} $

在密度泛函理论（DFT）中，采用全电子缀加球面波（ASW）方法，采用局域自旋密度近似（LSDA）处理交换和关联效应，自洽地计算了$ {\rm ScFe_2} $及其二氢化物$ {\rm ScFe_2H_2} $的电子结构和磁性结构.的磁化强度增强后插入氢的结果进行评估内的化学键合性质的分析，我们建议，无论是氢键与铁和细胞膨胀效应的磁化强度的大小的变化中发挥作用。与金属间化合物系统及其二氢化物的平均实验结果一致，计算的超精细场$^{57}$ Fe穆斯堡尔谱的费米接触项$H_{FC}$，在两个铁站点，表现出原始的反转的数量级后，双晶。

Producing High Concentrations of Hydrogen in Palladium via Electrochemical Insertion from Aqueous and Solid Electrolytes

Metal hydrides are critical materials in numerous technologies including hydrogen storage, gas separation, and electrocatalysis. Here, using Pd-H as a model metal hydride, we perform electrochemical insertion studies of hydrogen via liquid and solid state electrolytes at 1 atm ambient pressure, and achieve H:Pd ratios near unity, the theoretical solubility limit. We show that the compositions achieved result from a dynamic balance between the rate of hydrogen insertion and evolution from the Pd lattice, the combined kinetics of which are sufficiently rapid that operando experiments are necessa…

Σ3(111) 晶界加速氢嵌入钯纳米结构

$Σ$3(111) Grain Boundaries Accelerate Hydrogen Insertion into Palladium Nanostructures

该研究通过实验与理论计算揭示 Σ3(111) 晶界通过局域拉伸应变显著加速钯纳米结构的氢嵌入与释放动力学，为晶界工程化 Pd 基功能材料设计提供新思路。

La0.5Sr0.5CoO3-δ在perovskite到brownmillerite过渡中的质子热力学

Thermodynamics of proton insertion across the perovskite-brownmillerite transition in La0.5Sr0.5CoO3-δ

本研究通过理论计算揭示La0.5Sr0.5CoO3-δ在perovskite到brownmillerite过渡中的质子热力学行为及不稳定机制。

通过第一性原理密度泛函理论计算设计钛铝氮化物中的氢渗透阻挡层

Designing Hydrogen Permeation Barriers in Titanium Aluminium Nitride through First Principles Density Functional Theory Calculations

该研究利用DFT计算立方与六方TiAlN的氢嵌入及迁移能垒，揭示晶体结构主导抗吸收性、局部化学环境控制扩散，证明其适用于高压氢环境。

Voltage-dependent first-principles simulation of insertion of chloride ions into Al/Al$_2$O$_3$ interfaces using the Quantum Continuum Approximation

Experiments have shown that pitting corrosion can develop in aluminum surfaces at potentials $> -0.5$ V relative to the standard hydrogen electrode (SHE). Until recently, the onset of pitting corrosion in aluminum has not been rigorously explored at an atomistic scale because of the difficulty of incorporating a voltage into density functional theory (DFT) calculations. We introduce the Quantum Continuum Approximation (QCA) which self-consistently couples explicit DFT calculations of the metal-insulator and insulator-solution interfaces to continuum Poisson-Boltzmann electrostatic distribution…