One of the key issues for an upcoming hydrogen energy-based society is to develop highly efficient hydrogen-storage materials. Among the many hydrogen-storage materials reported, transition-metal hydrides can reversibly absorb and desorb hydrogen, and have thus attracted much interest from fundamental science to applications. In particular, the Pd-H system is a simple and classical metal-hydrogen system, providing a platform suitable for a thorough understanding of ways of controlling the hydrogen-storage properties of materials. By contrast, metal nanoparticles have been recently studied for hydrogen storage because of their unique properties and the degrees of freedom which cannot be observed in bulk, i. e., the size, shape, alloying, and surface coating. In this review, we overview the effects of such degrees of freedom on the hydrogen-storage properties of Pd-related nanomaterials, based on the fundamental science of bulk Pd-H. We shall show that sufficiently understanding the nature of the interaction between hydrogen and host materials enables us to control the hydrogen-storage properties though the electronic-structure control of materials.
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http://dx.doi.org/10.1002/cphc.201900109 | DOI Listing |
J Mol Model
December 2024
Department of Physical and Numerical Sciences, Qurtuba University of Science and Information Technology, Peshawar, 25100, Pakistan.
Context: Vanadium hydride is of significant interest because of its potential applications in thermoelectric materials and hydrogen storage technologies. Understanding its structural, electronic, and thermoelectric properties is crucial for optimizing its performance in these applications. This study investigates these properties via density functional theory (DFT), revealing key insights into its stability and efficiency as a thermoelectric material.
View Article and Find Full Text PDFAdv Mater
December 2024
State Key Laboratory of Silicon and Advanced Semiconductor Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou, Zhejiang, 310058, China.
Machine learning (ML) has emerged as a pioneering tool in advancing the research application of high-performance solid-state hydrogen storage materials (HSMs). This review summarizes the state-of-the-art research of ML in resolving crucial issues such as low hydrogen storage capacity and unfavorable de-/hydrogenation cycling conditions. First, the datasets, feature descriptors, and prevalent ML models tailored for HSMs are described.
View Article and Find Full Text PDFChimia (Aarau)
December 2024
Department of Inorganic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya St. 6, 79005 Lviv, Ukraine.
In this article, we provide an overview of hydrogen storage materials, taking our previous results as examples. Towards the end of the paper, we present a case study in order to highlight the effects of substitutional alloying, compositional additives, and nanostructuring on the hydrogen sorption properties of magnesium-based intermetallics. Specifically, partial substitution of Mg by Li and d-elements by p-elements leads to structural changes, inducing disorder and the formation of high-entropy alloys.
View Article and Find Full Text PDFMolecules
December 2024
School of Physics and Electronic Science, Zunyi Normal University, Zunyi 563006, China.
The geometrical structure, stability, electronic properties, and hydrogen storage capabilities of a titanium-doped B cluster was calculated using density functional theory computations. The results show that the TiB cluster is predicted to be stable under near-ambient conditions based on an ab initio molecular dynamic simulation. The transition state analysis found that the H molecule can dissociate on the TIB cluster surface to form a hydride cluster.
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December 2024
College of Materials Science and Engineering, National Engineering Research Center for Magnesium Alloys, National Innovation Center for Industry-Education Integration of Energy Storage Technology, Chongqing University, Chongqing 400044, China.
Lithium borohydride (LiBH) has emerged as a promising hydrogen storage material due to its exceptional theoretical hydrogen capacity (18.5 wt.%).
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