Effect of air humidity on the removal of carbon tetrachloride from air using Cu-BTC metal-organic framework

Ana Martín-Calvo, Elena García-Pérez, Almudena García-Sánchez, Rocío Bueno-Pérez, Said Hamad, Sofia Calero

Research output: Contribution to journalArticleAcademicpeer-review

47 Citations (Scopus)

Abstract

We have used interatomic potential-based simulations to study the removal of carbon tetrachloride from air at 298 K, using Cu-BTC metal organic framework. We have developed new sets of Lennard-Jones parameters that accurately describe the vapour-liquid equilibrium curves of carbon tetrachloride and the main components from air (oxygen, nitrogen, and argon). Using these parameters we performed Monte Carlo simulations for the following systems: (a) single component adsorption of carbon tetrachloride, oxygen, nitrogen, and argon molecules, (b) binary Ar/CCl4, O2/CCl4, and N2/CCl4 mixtures with bulk gas compositions 99:1 and 99.9:0.1, (c) ternary O2/N2/Ar mixtures with both, equimolar and 21:78:1 bulk gas composition, (d) quaternary mixture formed by 0.1% of CCl4 pollutant, 20.979% O2, 77.922% N2, and 0.999% Ar, and (e) five-component mixtures corresponding to 0.1% of CCl4 pollutant in air with relative humidity ranging from 0 to 100%. The carbon tetrachloride adsorption selectivity and the self-diffusivity and preferential sitting of the different molecules in the structure are studied for all the systems.

Original languageEnglish
Pages (from-to)11165-11174
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number23
DOIs
Publication statusPublished - 21 Jun 2011
Externally publishedYes

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