S1

Supporting Information for

Adsorption of Hydrogen Sulfide on Metal-Organics

Frameworks

Juan José Gutiérrez-Sevillano,† Ana Martín-Calvo,

† David Dubbeldam,

‡ Sofía Calero,

† and Said

Hamad†,*

† Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera

km. 1, 41013, Seville, Spain.

‡ Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park, 9041098 XH

Amsterdam, Netherlands.

Electronic Supplementary Material (ESI) for RSC AdvancesThis journal is © The Royal Society of Chemistry 2013

S2

Table of Contents

S1. Influence of the molecular dipole on the adsorption .................................................. 3

S2. Variation of the average occupation profile with the molecular dipole ..................... 4

S3. Snapshots of ab initio Molecular Dynamics simulations of H2S and H2O adsorbed on a cluster

model of Cu-BTC ............................................................................................................. 7

Electronic Supplementary Material (ESI) for RSC AdvancesThis journal is © The Royal Society of Chemistry 2013

S3

S1. Influence of the molecular dipole on the adsorption

Adsorption of H2S in Cu-BTC as a function of the dipole moment of the molecule, employing the

5S force field. The temperature is 300 K and the pressure is 10 kPa.

Electronic Supplementary Material (ESI) for RSC AdvancesThis journal is © The Royal Society of Chemistry 2013

S4

S2. Variation of the average occupation profile with the molecular dipole

0.95 D 1.15 D 1.35 D

1.55 D 1.75 D 1.95 D

2.1 D 2.3 D 2.45 D

Electronic Supplementary Material (ESI) for RSC AdvancesThis journal is © The Royal Society of Chemistry 2013

S5

2.65 D 2.85 D 3.05 D

3.25 D 3.45 D 3.65 D

3.8 D 4.3 D 4.8 D

Electronic Supplementary Material (ESI) for RSC AdvancesThis journal is © The Royal Society of Chemistry 2013

S6

5.2 D 5.7 D

Variation of the average occupation profiles of the H2S centers of mass (at 10 kPa and 300 K) in

Cu-BTC, as the molecular dipole changes from 0.95 D to 5.7 D. The force field employed is the

five-sites 5S.

Electronic Supplementary Material (ESI) for RSC AdvancesThis journal is © The Royal Society of Chemistry 2013

S7

S3. Snapshots of ab initio Molecular Dynamics simulations of H2S and H2O adsorbed on a cluster model of Cu-BTC

a)

b)

Snapshots of ab initio Molecular Dynamics simulations of H2O (a) and H2S (b)

adsorbed on a cluster model of Cu-BTC. The simulations are carried out

employing the Gaussian 09 code, with the Atom Centered Density Matrix

Propagation molecular dynamics method. The level of theory used is

HF/LanL2MB. The calculations were 3 ps long, with a time step was 0.1 fs, and the

temperature was 300 K.

Electronic Supplementary Material (ESI) for RSC AdvancesThis journal is © The Royal Society of Chemistry 2013