Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes

doi:10.1021/ct800373g

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	Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes
	Wang, Qian ; Sun, Qiang ; Jena, Puru ; Kawazoe, Yoshiyuki
刊名	journal of chemical theory and computation
	2009
关键词	WALLED CARBON NANOTUBES MOLECULAR-HYDROGEN AB-INITIO METAL ION C-60 TEMPERATURE CAPACITY BINDING WATER
DOI	10.1021/ct800373g
英文摘要	First principles calculations based on gradient corrected density functional theory and molecular dynamics simulations of Ca decorated fullerene yield some novel results: (1) C(60) fullerene decorated with 32 Ca atoms on each of its 20 hexagonal and 12 pentagonal faces is extremely stable. Unlike transition metal atoms that tend to cluster on a fullerene surface, Ca atoms remain isolated even at high temperatures. (2) C(60)Ca(32) can absorb up to 62 H(2) molecules in two layers. The first 30 H(2) molecules dissociate and bind atomically on the 60 triangular faces of the fullerene with an average binding energy of 0.45 eV/H, while the remaining 32 H(2) molecules bind on the second layer quasi-molecularly with an average binding energy of 0.11 eV/H(2). These binding energies are ideal for Ca coated C(60) to operate as a hydrogen storage material at near ambient temperatures with fast kinetics. (3) The gravimetric density of this hydrogen storage material can reach 6.2 wt %. Simple model calculations show that this density is the limiting value for higher fullerenes.; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); 58; ARTICLE; 2; 374-379; 5
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/246555]
专题	工学院
推荐引用方式 GB/T 7714	Wang, Qian,Sun, Qiang,Jena, Puru,et al. Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes[J]. journal of chemical theory and computation,2009.
APA	Wang, Qian,Sun, Qiang,Jena, Puru,&Kawazoe, Yoshiyuki.(2009).Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes.journal of chemical theory and computation.
MLA	Wang, Qian,et al."Theoretical Study of Hydrogen Storage in Ca-Coated Fullerenes".journal of chemical theory and computation (2009).