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Adsorption

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01-04-2013

Grand canonical monte carlo modeling of hydrogen adsorption on phosphorus-doped open carbon framework

Authors: A. Mohammadhosseini, P. Boulet, B. Kuchta

Published in: Adsorption | Issue 2-4/2013

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Abstract

Mechanism of hydrogen adsorption in high surface area carbon-based porous materials has been studied. Influence of chemical modification of the adsorbing surface has been simulated using grand canonical Monte Carlo method. Special attention has been paid to the competition between increasing the surface of open carbon frameworks and heterogeneous distribution of the energy of adsorption. Additionally, it has been shown that the molecular mass of atoms which substitute carbon atoms is an important factor determining the final hydrogen uptake.

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Title: Grand canonical monte carlo modeling of hydrogen adsorption on phosphorus-doped open carbon framework
Authors: A. Mohammadhosseini
P. Boulet
B. Kuchta
Publication date: 01-04-2013
Publisher: Springer US
Published in: Adsorption / Issue 2-4/2013
Print ISSN: 0929-5607
Electronic ISSN: 1572-8757
DOI: https://doi.org/10.1007/s10450-013-9541-4

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