Computational study of catalytic effect of C3N4 on H2 release from complex hydrides. (3rd August 2015)

• Record Type: Journal Article
• Authors: Zhao, Xudong; Ma, Zhinan; Wu, Dihua; Zhang, Xu; Jing, Yu; Zhou, Zhen
• Is Part Of: International journal of hydrogen energy. Volume 40:Number 29(2015)
• Page Start: 8897
• Page End: 8902
• Publication Date: 2015-08-03
• Subjects: Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2015.05.041
• Languages: English
• ISSNs: 0360-3199

Abstract

<abstract xml:lang="en" abstract-type="author" id="abs0010"> <title id="sectitle0010">Abstract</title> <sec> <p id="abspara0010">The interaction between C₃N₄ and three kinds of complex hydrides, LiAlH₄, LiBH₄, and NaAlH₄, was investigated through density functional theory (DFT) computations. The adsorption of LiAlH₄, LiBH₄, and NaAlH₄ is much stronger on C₃N₄ than other traditional carbon materials, such as graphene, carbon nanotubes, and fullerenes. Such strong interaction causes the electron redistribution in complex hydrides, and destabilizes Al/B–H bonds indirectly, thereby reducing the hydrogen removal energy. Moreover, C₃N₄ provides a very suitable adsorption site for AlH_x/BH_x (x = 3, 2, 1) units by the bond formation between Al/B and N atoms after losing H atoms. For the first step of dehydrogenation, due to the presence of C₃N₄, the H-removal energies decrease significantly. In addition, the adsorption energy of H₂ molecule on C₃N₄ is so low that C₃N₄ would not capture the released H₂ from complex hydrides. Therefore, C₃N₄ is a potential catalyst for H₂ release from complex hydrides.</p> </sec> </abstract>