Influence of element substitution on structural stability and hydrogen storage performance: A theoretical and experimental study on TiCr2-xMnx alloy

Published in Renewable Energy, 2022

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Here, the structure stability, bonding energy, thermodynamic and kinetic properties of TiCr2-xMnx (x = 0, 0.25, 0.5, 0.75, 1) alloy/hydride have been firstly investigated by combining density functional theory calculation and experiment. It demonstrates that Mn-doped TiCr2 alloy has a stable C14 phase, and Mn can optionally substitute for Cr sites. Additionally, with increase of Mn content, the desorption plateau increases and the ΔH value decreases.