Methodology of materials discovery in complex metal hydrides using experimental and computational tools |
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Authors: | Eric H. Majzoub Ewa C.E. Rönnebro |
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Affiliation: | 1. Center for Nanoscience, and Department of Physics and Astronomy, University of Missouri – St. Louis, St. Louis, MO 63121, United States;2. Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland, WA 99352, United States |
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Abstract: | We present a review of the experimental and theoretical methods used in the discovery of new metal–hydrogen materials systems for hydrogen storage applications. Rather than a comprehensive review of all new materials and methods used in the metal hydride community, we focus on a specific subset of successful methods utilizing theoretical crystal structure prediction methods, computational approaches for screening large numbers of compound classes, and medium-throughput experimental methods for the preparation of such materials. Monte Carlo techniques paired with a simplified empirical Hamiltonian provide crystal structure candidates that are refined using density functional theory. First-principle methods using high-quality structural candidates are further screened for an estimate of reaction energetics, decomposition enthalpies, and determination of reaction pathways. Experimental synthesis utilizes a compacted-pellet sintering technique under high-pressure hydrogen at elevated temperatures. Crystal structure determination follows from a combination of Rietveld refinements of diffraction patterns and first-principles computation of total energies and dynamical stability of competing structures. The methods presented within are general and applicable to a wide class of materials for energy storage. |
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