DFT-based prediction of high-pressure H2 adsorption on porous carbons at ambient temperatures from low-pressure adsorption data measured at 77 K

The Journal of Physical Chemistry. B
Jacek JagielloM Teresa Martínez

Abstract

Hydrogen adsorption isotherms were measured both at cryogenic temperatures below 1 atm and at ambient temperature at high pressures, up to 90 atm, on selected porous carbons with various pore structures. The nonlocal density functional theory (NLDFT) model was used to calculate the pore size distributions (PSDs) of the carbons, from H2 adsorption isotherms measured at 77 K, and then to predict H2 adsorption on these carbons at 87 and 298 K. An excellent agreement between the predicted and measured data was obtained. Prior to analyzing the porous carbons, the solid-fluid interaction parameters used in the NLDFT model were derived from H2 adsorption data measured at 77 K on nonporous carbon black. The results show that the NLDFT model with appropriate parameters may be a useful tool for optimizing carbon pore structures and designing adsorption systems for hydrogen storage applications.

References

Nov 20, 2001·Nature·L Schlapbach, A Züttel
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Nov 17, 2005·Journal of the American Chemical Society·Yury GogotsiJohn E Fischer

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Citations

Jan 14, 2014·Journal of Chemical Theory and Computation·Yungok IhmJames R Morris
Jun 7, 2013·Physical Review Letters·Cristian I ContescuNidia C Gallego
Mar 20, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·T X NguyenS K Bhatia
Aug 9, 2011·Journal of the American Chemical Society·Nidia C GallegoYuri B Melnichenko
Jul 28, 2006·The Journal of Physical Chemistry. B·Piotr Kowalczyk, J M D MacElroy
Mar 22, 2019··Guta Adi Khrisnayana PrawiaswarraImam Prasetyo

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