ArticleNanomaterials (Basel, Switzerland)2026
High-Capacity Reversible Hydrogen Storage on Calcium-Decorated Silicene: A DFT Study.
Article in Nanomaterials (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
First-principles DFT calculations have been employed to examine the hydrogen storage behavior of Ca-decorated silicene. A single Ca atom binds to the hollow site of the silicene monolayer with a binding energy of -2.348 eV, the magnitude of which exceeds the cohesive energy of bulk Ca, thus preventing Ca clustering. Pristine silicene interacts weakly with H
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