Theoretical calculations to identify and design transition metal-based additives for hydrogen storage materials

This study demonstrates the successful design of transition metal boride-based additives to enhance the hydrogen absorption and desorption kinetics of hydrogen storage materials. Density functional theory (DFT) was used to predict a range of boride compounds, with (Ta:Ti)B2 and (Nb:Ti)B2 identified as promising candidates. In particular, the Nb1/2Ti1/2B2 and Ta1/2Ti1/2B2 compositions significantly improve the kinetic properties of the 2LiH-MgB2 (LiMgB) system. When a small amount of these additives is incorporated into LiMgB, its kinetics are
improved twice in comparison to the undoped material while maintaining stable reversibility. This substantial improvement is attributed to the presence of Nb1/2Ti1/2B2 and Ta1/2Ti1/2B2 nanoparticles, which act as heterogeneous nucleation sites for MgB2. The study highlights how computational methods can accelerate the design and discovery of optimal additive compositions for hydrogen storage, minimizing the need for extensive experimental testing.

Subjects

Additive

DFT

Hydrogen storage

Material design

Transition metal borides

DDC Class

620.1: Engineering Mechanics and Materials Science

Publication version

publishedVersion

Name

1-s2.0-S138589472507768X-main.pdf

Type

Main Article

Size

9.12 MB

Format

Adobe PDF

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Theoretical calculations to identify and design transition metal-based additives for hydrogen storage materials