Issue 34, 2013

Adsorption of hydrogen sulphide on Metal-Organic Frameworks

Abstract

Three new sets of interatomic potentials to model hydrogen sulphide (H2S) 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.

Graphical abstract: Adsorption of hydrogen sulphide on Metal-Organic Frameworks

Supplementary files

Article information

Article type
Paper
Submitted
23 Jan 2013
Accepted
18 Apr 2013
First published
18 Apr 2013

RSC Adv., 2013,3, 14737-14749

Adsorption of hydrogen sulphide on Metal-Organic Frameworks

J. J. Gutiérrez-Sevillano, A. Martín-Calvo, D. Dubbeldam, S. Calero and S. Hamad, RSC Adv., 2013, 3, 14737 DOI: 10.1039/C3RA41682H

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements