Porphyrin-based porous sheet: Optoelectronic properties and hydrogen   storage

doi:10.1016/j.ijhydene.2015.01.069

CORC > 北京大学 > 工学院

	Porphyrin-based porous sheet: Optoelectronic properties and hydrogen storage
	Zhu, Guizhi ; Sun, Qiang ; Kawazoe, Yoshiyuki ; Jena, Puru
刊名	国际氢能杂志
	2015
关键词	Porphyrin Hydrogen storage DFT Monte Carlo EFFECTIVE CORE POTENTIALS TOTAL-ENERGY CALCULATIONS METAL-ORGANIC FRAMEWORKS AUGMENTED-WAVE METHOD MOLECULAR CALCULATIONS AMBIENT-TEMPERATURE BASIS-SET CARBON FUNCTIONALS ATOMS
DOI	10.1016/j.ijhydene.2015.01.069
英文摘要	The exploration of two-dimensional (2D) sheets beyond graphene has been gaining increasing interest. In this work, using first-principles calculations combined with grand canonical Monte Carlo (GCMC) simulations we systematically study the stability, electronic structure, optical absorbance and hydrogen adsorption of porphyrin (Por)-based nanosheets. We find these sheets to be thermally and mechanically stable. In addition, their electronic structure can be tuned from semiconducting to metallic by doping different metal atoms, and the sheets can absorb near infrared (NIR) light. We also calculate the hydrogen storage capacities of the MPor (M = Mg, Ca, Sc) at 298 K and 100 bar pressure and find that the hydrogen gravimetric density of ScPor nanosheet can reach 6.71 wt% which represents an enhancement of 45% as compared to the Sc-phthalocyanine sheet. The present study provides new insight into 2D organic nanostructures with potential applications. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000350921800010&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; Electrochemistry; Energy & Fuels; SCI(E); EI; 5; ARTICLE; sunqiang@pku.edu.cn; 9; 3689-3696; 40
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/206076]
专题	工学院
推荐引用方式 GB/T 7714	Zhu, Guizhi,Sun, Qiang,Kawazoe, Yoshiyuki,et al. Porphyrin-based porous sheet: Optoelectronic properties and hydrogen storage[J]. 国际氢能杂志,2015.
APA	Zhu, Guizhi,Sun, Qiang,Kawazoe, Yoshiyuki,&Jena, Puru.(2015).Porphyrin-based porous sheet: Optoelectronic properties and hydrogen storage.国际氢能杂志.
MLA	Zhu, Guizhi,et al."Porphyrin-based porous sheet: Optoelectronic properties and hydrogen storage".国际氢能杂志 (2015).