A theoretical first principles computational investigation into the potential of aluminum-doped boron nitride nanotubes for hydrogen storage. (3rd April 2020)

• Record Type: Journal Article
• Authors: Noura, Mehdi; Rahdar, Abbas; Taimoory, S. Maryamdokht; Hayward, John J.; Sadraei, S. Iraj; Trant, John F.
• Is Part Of: International journal of hydrogen energy. Volume 45:Number 19(2020)
• Page Start: 11176
• Page End: 11189
• Publication Date: 2020-04-03
• Subjects: First principles density functional theory -- Boron nitride nanotubes -- Aluminum doping -- Hydrogen storage -- Partial density of states; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2020.02.053
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: Hydrogen storage remains a largely unsolved problem facing the green energy revolution. One approach is physisorption on very high surface area materials incorporating metal atoms. Boron nitride nanotubes (BNNTs) are a promising material for this application as their behaviour is largely independent of the nanoscopic physical features providing a greater degree of tolerance in their synthesis. Aluminum doping has been shown to be a promising approach for carbon nanotubes but has been underexplored for BNNTs. Using first principles density functional theory, the energetics, electronics and structural impacts of aluminum adsorption to both zigzag and armchair polymorphs of BNNTs was investigated along with their potential capacity to adsorb hydrogen. The fine atomic structural and electronic details of these interactions is discussed. We predicted that in an ideal situation, highly aluminum-doped armchair and zigzag BNNTs could adsorb up to 9.4 and 8.6 wt percent hydrogen, well above the United States Department of Energy targets marking these as promising materials worthy of further study. Graphical abstract: Image 1 Highlights: Boron Nitride Nanotubes (BNNTs) doped with aluminum are promising for H2 storage. Zigzag (5, 0) and Armchair (3, 3) forms can adsorb 8.6 and 9.4 wt% H2 respectively. Aluminum chemisorption and hydrogen physisorption are dependent on BNNT polymorph. First Principles DFT provides a useful tool for screening potential materials.