DFT simulation on hydrogen storage property over Sc decorated B38 fullerene. (18th October 2018)

• Record Type: Journal Article
• Authors: Liu, Pingping; Liu, Fangming; Wang, Qiming; Ma, Qian
• Is Part Of: International journal of hydrogen energy. Volume 43:Number 42(2018)
• Page Start: 19540
• Page End: 19546
• Publication Date: 2018-10-18
• Subjects: DFT calculation -- Hydrogen storage -- Boron-based material -- Metal decorated -- Adsorption mechanism; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2018.08.144
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: In this study, the structural stability and hydrogen adsorption of Sc@B38 are investigated using density functional theory (DFT). Sc atoms are found to be sufficiently bonded to the B38 without clustering. In 1Sc@B38, each Sc atom can bind up to 6H2 with average adsorption energy of 0.358 eV. 4Sc@B38 systems could effectively absorb 24H2, the corresponding gravimetric density of the complexes is 7.57 wt% with an average adsorption energy of 0.224 eV. The results show that Sc decorated B38 is a kind of potential hydrogen storage material. Highlights: Sc atoms are found to be well dispersed on the surface of B38 without clustering. Each Sc atom can store 6 hydrogen molecules with the moderate average adsorption energy. Sc decorated B38 fullerene is a potential material for hydrogen storage.