Multiscale Study of Hydrogen Adsorption on Six Designed Covalent Organic Frameworks Based on Porphyrazine, Cyclobutane and Scandium

doi:10.1088/0256-307X/31/9/097101

Chin. Phys. Lett.

2014, Vol. 31

Issue (09): 097101 DOI: 10.1088/0256-307X/31/9/097101

CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES

Multiscale Study of Hydrogen Adsorption on Six Designed Covalent Organic Frameworks Based on Porphyrazine, Cyclobutane and Scandium

LI Le-Le¹, GAO Teng-Fei^1**, ZHANG Ruan-Yu¹, ZHANG Hong^1,2**

¹College of Physical Science and Technology, Sichuan University, Chengdu 610065
²Key Laboratory of High Energy Density Physics and Technology (Ministry of Education), Sichuan University, Chengdu 610064

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LI Le-Le, GAO Teng-Fei, ZHANG Ruan-Yu et al 2014 Chin. Phys. Lett. 31 097101

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Abstract The first-principles method of hydrogen adsorption is used to investigate the interaction of H₂ with the scandium-porphyrazine (Sc-Pz) and porphyrazine (Pz) clusters. The result shows that the interaction of H₂ with Sc-Pz is stronger than with Pz. Then grand canonical Monte Carlo simulations are used to investigate hydrogen adsorption in six designed covalent organic frameworks (COFs), which are designed based on porphyrazine, cyclobutane and scandium. When the pressure is from 0.1 to 100 bar and the temperature is 298 K and 77 K, the hydrogen adsorption capacities of the six COFs are calculated. We further study the importance of Sc and fillers to improve the H₂ uptake in the modified COFs by analyzing the isosteric heat of hydrogen adsorption.

Published: 22 August 2014

PACS:	71.15.Ap	(Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))
	71.20.Ps	(Other inorganic compounds)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

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https://cpl.iphy.ac.cn/10.1088/0256-307X/31/9/097101 OR https://cpl.iphy.ac.cn/Y2014/V31/I09/097101

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	LI Le-Le
	GAO Teng-Fei
	ZHANG Ruan-Yu
	ZHANG Hong

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