在这项工作中，已经根据化学计量比Ti 1-xAxFe 1-yBy（A \equiv Zr; B \equiv Mn，V）开发了TiFe基合金。研究了钛基合金的氢溶解度特性，以开发用于储氢应用的动态储氢合金。研究了这些合金的贮氢行为，评价了它们的贮氢能力和贮氢动力学。几种活化模式，包括在高温下的氢压下的活化，已被尝试为研磨粉末。为了阐明氢化前后的结构/微观结构特征和化学组成，对样品进行了X射线衍射（XRD）、EDAX -映射分析和扫描电子显微镜（SEM）。通过MATLAB编程对等温线进行了建模。在具有BCC主相的样品上获得了4.3wt%的最大重量密度。计算的反应焓（ΔH）约为4 kJ/mol。
英文摘要：
In this work, TiFe-based alloys have been developed according to the stoichiometry Ti1-xAxFe1-yBy (A \equiv Zr; B \equiv Mn, V). The hydrogen solubility properties have been investigated to develop dynamic hydrides of Ti-based alloys for hydrogen storage applications. The hydrogenation behavior of these alloys has been studied, and their hydrogen storage capacities and kinetics have been evaluated. Several activation modes, including activation at high temperatures under hydrogen pressure, have been attempted for the as-milled powders. In order to clarify the structural / microstructural characteristics, and chemical composition before and after hydrogenation, X-Ray Diffraction (XRD), EDAX - Mapping Analysis and Scanning Electron Microscopy (SEM), have been carried out for the samples. Modeling of the isotherms has been performed by using MATLAB programming. The maximum gravimetric density of 4.3 wt%, has been obtained on the sample with the BCC main phase. The calculated enthalpy of reaction (ΔH) is found to be about 4 kJ/mol.
Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: an ab-initio and experimental study
与替代的金属间化合物相比，基于FeTi的金属间化合物由于有利的可逆性、良好的吸附动力学和相对低的成本而作为固定的贮氢材料最近重新引起注意。采用OpenCalphad软件对（FeTi）$_{1-x}$ H $_{x}$（0 $\leq x \leq$ 1）体系的热力学进行了评估，作为模拟FeTi基合金氢化的关键基础。从我们的实验压力-组成-等温线（PCI）曲线，以及利用密度泛函理论（DFT）的第一性原理计算获得新的热力学数据。根据文献信息和\emph{ab-initio}调查的批判性分析，仔细选择了热力学相模型。关键的热力学性质，如离解压力，形成的热力学和相图计算与我们进行的实验和文献报道的数据吻合良好。这项工作提供了一个初步的观点，可以扩展到更高阶的热力学评估，并随后使设计新的FeTi为基础的双金属氧化物。此外，评估的热力学数据可以作为动力学模型和氢化物微观结构模拟的关键输入。
High-Entropy Hydrides for Fast and Reversible Hydrogen Storage at Room Temperature: Binding-Energy Engineering via First-Principles Calculations and Experiments
Competing Hydrogenation Pathways to Metastable CaH$_6$ Revealed by Machine-Learning-Potential Molecular Dynamics
The University of Tokyo（东京大学）；University of Cambridge（剑桥大学）；Advanced Institute for Materials Research (WPI-AIMR), Tohoku University（东北大学先进物质研究高等研究院（WPI-AIMR））；Institute for Materials Research, Tohoku University（东北大学材料研究所）
Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: A density-functional theory study
采用密度泛函理论和超原胞方法研究了氢原子在Mg（0001）表面的吸附.覆盖度的吸附结构和能量的依赖性系统地研究了广泛的覆盖度和吸附位点。在覆盖范围$0<Θ<1.0, the most stable among all possible adsorption sites is the on-surface fcc site followed by the hcp site, and the binding energy increases with the coverage, thus indicating the higher stability of on-surface adsorption and a tendecy to the formation of H islands (clusters) when increasing the coverage within the region $ 0<Θ<1.0中。原子氢的表面扩散路径能量学，以及氢从表面渗透到次表面的激活势垒，也提出了在低覆盖率。在高覆盖率下$1.00<Θ<2.0, it is found that the coadsorption configuration with 1.0 monolayer of H's residing on the surface fcc sites and the remainin…
Synthesis and Characterization of TiFe0.7-xMn0.3Vx (x=0.05, and 0.1) and Ti1-yTayFe0.7Mn0.3 (y=0.2, and 0.4) Nanostructured Metal Hydrides for Low Temperature Applications
Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator
Magnesium-graphene interphase boundaries created by high-pressure torsion enhance hydrogen storage kinetics:Mechanisms and significance of activation energy and frequency factor
WPI, International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University（九州大学碳中和能源研究国际研究所（WPI-I2CNER））；Department of Automotive Science, Kyushu University（九州大学汽车科学系）；Faculdade de Engenharia Mecânica (FEM), Universidade Estadual de Campinas (UNICAMP)（坎皮纳斯州立大学机械工程学院）；Université de Lorraine, Laboratoire d’Etude des Microstructures et de Mécanique des Matériaux (LEM3 UMR 7239)（洛林大学微观结构与材料力学实验室（LEM3））；Université de Lorraine, Laboratory of Excellence on Design of Alloy Metals for low-mass Structures (DAMAS)（洛林大学低质量结构合金设计卓越实验室（DAMAS））
Digital Hydrogen Platform (DigHyd): A Rigorously Curated Database for Hydrogen Storage Materials Empowered by AI-Assisted Literature Mining
Advanced Institute for Materials Research (WPI-AIMR), Tohoku University（东北大学材料高等研究所）；Frontier Research Institute for Interdisciplinary Sciences (FRIS), Tohoku University（东北大学前沿跨学科科学研究院）；Department of Materials Engineering, The University of Tokyo（东京大学材料工学科）；Institute for Materials Research, Tohoku University（东北大学物质材料研究所）；Institute of Fluid Science, Tohoku University（东北大学流体科学研究所）
