Zhang He, Ma Zhihui, Wang Zhen, Liu Yong, Lin Fanxin, Miao Guodong, Ju Aimin, Qu Xuanhui, Li Ping
Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083, China.
Beijing Advanced Innovation Center for Materials Genome Engineering, Institute for Advanced Materials and Technology, University of Science and Technology Beijing, Beijing 100083, China; Shanxi Beike Qiantong Energy Storage Science and Technology Research Institute Co.Ltd., Gaoping 048400, China.
J Colloid Interface Sci. 2025 Mar 15;682:1040-1050. doi: 10.1016/j.jcis.2024.12.043. Epub 2024 Dec 7.
TiMn based multinary alloys make full use of the high abundance of rare earth resources in attractive applications of hydrogen storage but suffer from mediocre hydrogen ab/desorption kinetics and lack the in-depth mechanism analysis of hydrogenation/dehydrogenation behavior. Herein, on the basis of current research on compositional modulation, we utilize the low-cost powder metallurgy method to prepare TiZrMnCrV (x = -0.05, 0, 0.05) hydrogen storage alloy powders, which effectively reduces the preparation cost. What's more, the fractional substitution of Zr for Ti boosts the hydrogenation by introducing defects and modulating the d-band center. The synthesized TiZrMnCrV hydrogen storage sample manifests exceptional hydrogen kinetics (almost no incubation) and hydrogen storage capacity (1.73 wt%). The intrinsic reaction mechanism of Zr substitution is elucidated from the viewpoint of microstructure and strain engineering, combined with density functional theory (DFT) analysis. This study provides valuable insights into the design and application of high-performance TiMn based multinary hydrogen storage alloys.
基于TiMn的多元合金在有吸引力的储氢应用中充分利用了稀土资源的高丰度，但存在氢吸附/解吸动力学平庸的问题，且缺乏对氢化/脱氢行为的深入机理分析。在此，基于当前对成分调制的研究，我们利用低成本的粉末冶金方法制备了TiZrMnCrV（x = -0.05、0、0.05）储氢合金粉末，这有效降低了制备成本。此外，用Zr部分替代Ti通过引入缺陷和调节d带中心促进了氢化反应。合成的TiZrMnCrV储氢样品表现出优异的氢动力学（几乎没有孕育期）和储氢容量（1.73 wt%）。从微观结构和应变工程的角度，结合密度泛函理论（DFT）分析，阐明了Zr替代的内在反应机理。本研究为高性能TiMn基多元储氢合金的设计和应用提供了有价值的见解。
