Adsorption of hydrogen sulphide on Metal-Organic Frameworks

Juan José Gutiérrez-Sevillano, Ana Martín-Calvo, David Dubbeldam, Sofía Calero, Said Hamad

Research output: Contribution to journalArticleAcademicpeer-review

34 Citations (Scopus)

Abstract

Three new sets of interatomic potentials to model hydrogen sulphide (H 2S) have been fitted. One of them is a 3-sites potential (which we named 3S) and the other two are 5-sites potentials (which we named 5S and 5Sd). The molecular dipole of the 3S and 5S potentials is 1.43 D, which is the value usually employed for H2S potentials, while the dipole of the 5Sd is the dipole measured experimentally for the H2S molecule, circa 0.974 D. The interatomic potentials parameters were obtained by fitting the experimental vapour-liquid equilibrium, vapour pressure and liquid density curves. The potential parameters fitted so far for H2S have been obtained applying long-range corrections to the Lennard-Jones energy. For that reason, when a cut and shift of the Lennard-Jones potentials is applied they do not yield the correct results. We employed a cut and shift of the Lennard-Jones potentials in the fitting procedure, which facilitates the use of the new potentials to model H2S adsorption on systems such as Metal-Organics Frameworks (MOFs). We have employed the newly developed potentials to study the adsorption of H2S on Cu-BTC, MIL-47 and IRMOF-1 and the results agree with the available electronic structures calculations. All calculations (both quantum and interatomic potential-based) predict that H2S does not bind to the Cu atoms in Cu-BTC.

Original languageEnglish
Pages (from-to)14737-14749
Number of pages13
JournalRSC Advances
Volume3
Issue number34
DOIs
Publication statusPublished - 5 Aug 2013
Externally publishedYes

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