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First Principles study of alkali metal decorated Bismuth Selenide for hydrogen storage applications
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DOI：10.1039/D5YA00149H.png)
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Abstract
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The identification of novel two-dimensional materials is often overhyped because of their extraordinary characteristics and prospective uses. This paper presents a new Bismuth Selenide (Bi2Se3) monolayer based on density functional theory (DFT). The bandgap; state density; and mobilities are determined and examined. This study investigates hydrogen storage in Bi2Se3 adorned with alkali metal (Li / Na; and K) atoms. The optimal adsorption site for alkali metal (AM) atoms on the Bi2Se3 monolayer is located above a Se atom. The AM atoms are physically adsorbed on the Bi2Se3; and the electronic charge shifts from these to the Bi2Se3 monolayer. In all scenarios examined; hydrogen molecules are physically adsorbed onto the AM-Bi2Se3 complexes; suggesting that these systems could be employed for hydrogen storage. The K-Bi2Se3 monolayer shows the highest hydrogen storage capacity; with one potassium atom adsorbing up to 19 hydrogen molecules; while both Na-Bi2Se3 and Li- Bi2Se3 can each adsorb 18 hydrogen molecules. It is estimated that the hydrogen-storage gravimetric capacities of AM-Bi2Se3 surpass the US-DOE criteria. % when the adatom coverage reaches about 6.6 wt. % for K; 6.52 wt. % for Na; and 6.71 wt. % for Li.
Keywords:
Bismuth Selenide
density functional theory
hydrogen storage
alkali metal adsorption
monolayer materials
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