Phthalocyanine-Based Organometallic Nanocages: Properties and Gas   Storage

doi:10.1002/cphc.201300830

CORC > 北京大学 > 工学院

	Phthalocyanine-Based Organometallic Nanocages: Properties and Gas Storage
	Zhu, Guizhi ; Li, Yawei ; Lu, Kun ; Sun, Qiang
刊名	chemphyschem
	2014
关键词	density functional calculations hydrogen storage nanocages nanostructures phthalocyanines DENSITY TEMPERATURE MOLECULES EXCHANGE
DOI	10.1002/cphc.201300830
英文摘要	Phthalocyanine (Pc) molecules are well-known flexible structural units for 1D nanotubes and 2D nanosheets. First-principles calculations combined with grand canonical Monte Carlo simulations are used to obtain the geometries, electronic structures, optical properties, and hydrogen-storage capacities of nanocages consisting of six Pc molecules with six Mg or Ca atoms. The primitive Pc cage has T-h symmetry with twofold degeneracy in the highest occupied molecular orbital (HOMO), and threefold degeneracy in the lowest unoccupied molecular orbital (LUMO); the corresponding HOMO-LUMO gap is found to be 0.97 eV. The MgPc and CaPc cages have O-h symmetry with a HOMO-LUMO gap of 1.24 and 1.13 eV, respectively. Optical absorption spectra suggest that the Pc-based cages can absorb infrared light, which is different from the visible-light absorption in Pc molecules. We further show that the excess uptake of hydrogen on MgPc and CaPc cages at 298 K and 100 bar (1 bar=0.1 MPa) is about 3.49 and 4.74 wt%, respectively. The present study provides new insight into Pc-based nanostructures with potential applications.; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); PubMed; 1; ARTICLE; sunqiang@pku.edu.cn; 1; 126-131; 15
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/342523]
专题	工学院
推荐引用方式 GB/T 7714	Zhu, Guizhi,Li, Yawei,Lu, Kun,et al. Phthalocyanine-Based Organometallic Nanocages: Properties and Gas Storage[J]. chemphyschem,2014.
APA	Zhu, Guizhi,Li, Yawei,Lu, Kun,&Sun, Qiang.(2014).Phthalocyanine-Based Organometallic Nanocages: Properties and Gas Storage.chemphyschem.
MLA	Zhu, Guizhi,et al."Phthalocyanine-Based Organometallic Nanocages: Properties and Gas Storage".chemphyschem (2014).