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The search for suitable materials for solid-state stationary storage of green hydrogen is pushing the implementation of efficient renewable energy systems. This involves rational design and modification of cheap alloys for effective storage in mild conditions of temperature and pressure. Among many intermetallic compounds described in the literature, TiFe-based systems have recently regained vivid interest as materials for practical applications since they are low-cost and they can be tuned to match required pressure and operation conditions. This work aims to provide a comprehensive review of publications involving chemical substitution in TiFe-based compounds for guiding compound design and materials selection in current and future hydrogen storage applications. Mono- and multi-substituted compounds modify TiFe thermodynamics and are beneficial for many hydrogenation properties. They will be reviewed and deeply discussed, with a focus on manganese substitution.
TiFe intermetallic compound has been extensively studied, owing to its low cost, good volumetric hydrogen density, and easy tailoring of hydrogenation thermodynamics by elemental substitution. All these positive aspects make this material promising f
Energy demands of modern society require efficient means of energy conversion and storage. Nanocarbons have been identified as versatile materials which combine many desirable properties, allowing them to be used in electrochemical power sources, fro
The methane-based material (H$_2$)$_4$CH$_4$, also called H4M for short, is in essence a methane molecule with 4 physisorbed H$_2$ molecules. While H4M has exceptionally high hydrogen storage densities when it forms a molecular solid, unfortunately,
Using first principles calculations, we show the high hydrogen storage capacity of a new class of compounds, metalloboranes. Metalloboranes are transition metal (TM) and borane compounds that obey a novel-bonding scheme. We have found that the transition metal atoms can bind up to 10 H2 molecules.
We have performed cascade genetic algorithm and ab initio atomistic thermodynamics under the framework of first-principles density functional theory to study the (meta-)stability of a wide range of LixNy clusters. We found that hybrid xc-functional i