Hydrogen storage in magnesium clusters: quantum chemical study.

By R.W.P. Wagemans, J. H. Van Lenthe, P. D. de Jongh, A. van Dillen, K. D. de Jong. Journal of the American Chemical Society, 2005

604 citations recorded by the source corpus.

Magnesium hydride is cheap and contains 7.7 wt % hydrogen, making it one of the most attractive hydrogen storage materials. However, thermodynamics dictate that hydrogen desorption from bulk magnesium hydride only takes place at or above 300 degrees C, which is a major impediment for practical application. A few results in the literature, related to disordered materials and very thin layers, indicate that lower desorption temperatures are possible. We systematically investigated the effect of crystal grain size on the thermodynamic stability of magnesium and magnesium hydride, using ab initio Hartree-Fock and density functional theory calculations. Also, the stepwise desorption of hydrogen was followed in detail. As expected, both magnesium and magnesium hydride become less stable with decreasing cluster size, notably for clusters smaller than 20 magnesium atoms. However, magnesium hydride destabilizes more strongly than magnesium. As a result, the hydrogen desorption energy decreases significantly when the crystal grain size becomes smaller than approximately 1.3 nm. For instance, an MgH2 crystallite size of 0.9 nm corresponds to a desorption temperature of only 200 degrees C. This predicted decrease of the hydrogen desorption temperature is an important step toward the application of Mg as a hydrogen storage material.

Subfields: Biomaterials, Catalysis, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/64c00bd00195591fa4e5023f854e980711686db1

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In Biomaterials

1. C. J. Webb
2. W. Ding
3. M. Dornheim

In Catalysis

1. Ankur Jain
2. I. Jain
3. C. Lal
4. M. Lototskyy
5. V. Yartys
6. Ping Chen
7. T. Jensen
8. M. Hirscher

In Materials Chemistry

1. Ankur Jain
2. I. Jain
3. C. Lal
4. T. Jensen
5. Ping Chen
6. M. Lototskyy
7. V. Yartys
8. Y. Kojima

Citations in the corpus

• Materials for hydrogen-based energy storage – past, recent progress and future outlook (2019, methodology): “Theoretical calculations [103,104] predict a drastic reduction of enthalpy for particle sizes smaller than 2 nm and, subsequently, a wide variety of preparation techniques have been employed to achieve this size reduction.”
• Study on the hydrogen storage properties of core–shell structured Mg–RE (RE = Nd, Gd, Er) nano-composites synthesized through arc plasma method (2013, background): “[7] Wagemans RWP, Lenth JHV, Jongh PE, Dillen AJV, Jong KP.”