Lithium-doped triazine-based graphitic C3N4 sheet for hydrogen storage   at ambient temperature

doi:10.1016/j.commatsci.2013.08.015

CORC > 北京大学 > 工学院

	Lithium-doped triazine-based graphitic C3N4 sheet for hydrogen storage at ambient temperature
	Zhu, Guizhi ; Lu, Kun ; Sun, Qiang ; Kawazoe, Yoshiyuki ; Jena, Puru
刊名	computational materials science
	2014
关键词	Hydrogen storage Porous sheet g-C3N4 Simulation COVALENT ORGANIC FRAMEWORKS AB-INITIO CARBON NITRIDE METAL ION 1ST-PRINCIPLES ADSORPTION MOLECULES SOLIDS ATOMS STATE
DOI	10.1016/j.commatsci.2013.08.015
英文摘要	Due to its porous structure and light mass the recently synthesized triazine-based graphitic C3N4 (g-C3N4) sheet is a promising material for gas storage. First-principles calculations based on density functional theory were used to study the hydrogen storage capacity of Li doped g-C3N4 under ambient thermodynamic conditions. The most stable binding site of Li atom on it is the open-hollow site with a binding energy of 3.26 eV. Based on the force field parameters derived from quantum chemistry calculations, we have further performed grand canonical Monte Carlo (GCMC) simulations to investigate H-2 adsorption isotherms on g-C3N4 sheet. We find that the adsorption energy of H-2 is 3.48 kcal/mol, and the excess uptake of hydrogen is about 4.50 wt% at 298 K and 100 bar, showing potential as a hydrogen storage material. (C) 2013 Elsevier B. V. All rights reserved.; Materials Science, Multidisciplinary; SCI(E); EI; 8; ARTICLE; sunqiang@pku.edu.cn; 275-279; 81
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/154386]
专题	工学院
推荐引用方式 GB/T 7714	Zhu, Guizhi,Lu, Kun,Sun, Qiang,et al. Lithium-doped triazine-based graphitic C3N4 sheet for hydrogen storage at ambient temperature[J]. computational materials science,2014.
APA	Zhu, Guizhi,Lu, Kun,Sun, Qiang,Kawazoe, Yoshiyuki,&Jena, Puru.(2014).Lithium-doped triazine-based graphitic C3N4 sheet for hydrogen storage at ambient temperature.computational materials science.
MLA	Zhu, Guizhi,et al."Lithium-doped triazine-based graphitic C3N4 sheet for hydrogen storage at ambient temperature".computational materials science (2014).