Gas adsorption and dynamics in Pillared Graphene Frameworks

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F18%3A10368809" target="_blank" >RIV/00216208:11320/18:10368809 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.micromeso.2017.08.034" target="_blank" >http://dx.doi.org/10.1016/j.micromeso.2017.08.034</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.micromeso.2017.08.034" target="_blank" >10.1016/j.micromeso.2017.08.034</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Gas adsorption and dynamics in Pillared Graphene Frameworks

Popis výsledku v původním jazyce

Pillared Graphene Frameworks are a novel class of microporous materials made by graphene sheets separated by organic spacers. One of their main features is that the pillar type and density can be chosen to tune the material properties. In this work, we present a computer simulation study of adsorption and dynamics of H-2, CH4, CO2, N-2 and O-2 and binary mixtures thereof, in Pillared Graphene Frameworks with nitrogen-containing organic spacers. In general, we find that pillar density plays the most important role in determining gas adsorption. In the low-pressure regime (&lt;= 10 bar) the amount of gas adsorbed is an increasing function of pillar density. At higher pressure the opposite trend is observed. Diffusion coefficients were computed for representative structures taking into account the framework flexibility that is essential for assessing the dynamical properties of the adsorbed gases. Good performance for the gas separation in CH4/H-2, CO2/F-2 and CO2/N-2 mixtures was found, with values comparable to those of metal organic frameworks and zeolites.

Název v anglickém jazyce

Gas adsorption and dynamics in Pillared Graphene Frameworks

Popis výsledku anglicky

Pillared Graphene Frameworks are a novel class of microporous materials made by graphene sheets separated by organic spacers. One of their main features is that the pillar type and density can be chosen to tune the material properties. In this work, we present a computer simulation study of adsorption and dynamics of H-2, CH4, CO2, N-2 and O-2 and binary mixtures thereof, in Pillared Graphene Frameworks with nitrogen-containing organic spacers. In general, we find that pillar density plays the most important role in determining gas adsorption. In the low-pressure regime (&lt;= 10 bar) the amount of gas adsorbed is an increasing function of pillar density. At higher pressure the opposite trend is observed. Diffusion coefficients were computed for representative structures taking into account the framework flexibility that is essential for assessing the dynamical properties of the adsorbed gases. Good performance for the gas separation in CH4/H-2, CO2/F-2 and CO2/N-2 mixtures was found, with values comparable to those of metal organic frameworks and zeolites.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10300 - Physical sciences

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Microporous and Mesoporous Materials

ISSN

1387-1811

e-ISSN

—

Svazek periodika

257

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

222-231

Kód UT WoS článku

000418106600025

EID výsledku v databázi Scopus

2-s2.0-85028503699