| Title: |
Comparative Computational Study of Semi‐Metallic Zintl Hydrides for Hydrogen Storage Applications. |
| Authors: |
Ammi, H.; Charifi, Z.; Ghellab, T.; Saadi, T.; Bouhdjer, L.; Addala, S.; Baaziz, H. |
| Source: |
Energy Storage (2578-4862); Dec2025, Vol. 7 Issue 8, p1-17, 17p |
| Subject Terms: |
HYDROGEN storage; HYDRIDES; DESORPTION kinetics; CHEMICAL stability; THERMAL expansion; SEMIMETALS; DENSITY functional theory |
| Abstract: |
Efficient, safe, and compact solid‐state materials are critical for overcoming hydrogen storage challenges. This study introduces a novel class of materials, the hexagonal Zintl‐phase hydrides SnMSiH (M = Al, Ga), and establishes their exceptional potential through first‐principles density functional theory (DFT) calculations. The key superiority of these materials lies in their unique semimetallic electronic structure, which significantly enhances hydrogen interactions by reducing the activation energy for desorption, enabling efficient and reversible cycling—a critical improvement over insulating or wide‐bandgap hydrides. Structurally, the primitive hexagonal framework (space group P3m1) provides optimal diffusion pathways for hydrogen. We report a high gravimetric capacity of 0.58 wt% for SnAlSiH with a near‐ambient desorption temperature of 310.69 K, markedly superior to many complex hydrides. SnGaSiH offers a capacity of 0.47 wt% at an even lower desorption temperature of 254.15 K, indicating easy hydrogen release. Thermodynamically, both compounds exhibit significant thermal expansion and high heat capacities, ensuring resilience at operating temperatures. Mechanically, they are highly anisotropic; SnAlSiH's higher compressibility may facilitate volume changes during cycling, while SnGaSiH demonstrates superior mechanical stability (higher elastic constants). This combination of favorable desorption thermodynamics, intrinsic structural stability, and robust mechanical properties distinguishes SnMSiH hydrides as premier candidates for application. This work provides a foundational strategy for further performance enhancement through alloying and defect engineering. [ABSTRACT FROM AUTHOR] |
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| Database: |
Complementary Index |