First-Principles Thermodynamics of Hydrogen Absorption in Binary C15 Laves Phases
Claire A. Paetsch, Anirudh Raju Natarajan
TL;DR
This paper explores how hydrogen is stored in specific metal compounds, identifying which structures can hold more hydrogen and offering guidelines for improving storage capacity.
Contribution
The study introduces a high-throughput search method to identify binary C15 Laves phases with enhanced hydrogen storage capacity.
Findings
ZrMo2 accommodates hydrogen only in A2B2 tetrahedral sites, while ZrV2 accommodates hydrogen in both A2B2 and AB3 tetrahedral sites.
Hydrogen atoms in ZrV2 are separated by distances close to the Switendick criterion, allowing for higher storage capacity.
A high-throughput search identifies several binary C15 Laves phases with potential for multi-site hydrogen accommodation.
Abstract
Intermetallic compounds are attractive candidates for hydrogen storage applications. This study investigates the thermodynamics of hydrogen absorption in binary AB2 Laves phases with the C15 crystal structure. First-principles calculations, cluster expansion models, and statistical mechanics simulations are employed to determine the pressure–composition isotherms for two prototypical Laves phases: ZrMo2 and ZrV2. Our calculations show that ZrMo2 accommodates hydrogen exclusively within A2B2 coordinated tetrahedral sites. In contrast, ZrV2 accommodates hydrogen over both A2B2 and AB3 coordinated tetrahedral sites. Finite-temperature simulations reveal that hydrogen atoms can occupy neighboring edge-sharing tetrahedra and are separated by a distance close to the Switendick criterion in ZrV2. The occupation of both interstitial site types increases the hydrogen storage capacity of ZrV2 as…
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Taxonomy
TopicsHydrogen Storage and Materials · Boron and Carbon Nanomaterials Research · Intermetallics and Advanced Alloy Properties