Simulations of hydrogen sorption in rht-MOF-1: identifying the binding sites through explicit polarization and quantum rotation calculations-Reference-Cited by-同舟云学术

Simulations of hydrogen sorption in rht-MOF-1: identifying the binding sites through explicit polarization and quantum rotation calculations

Published:2014 Issue:7 Volume:2 Page:2088-2100
ISSN:2050-7488
Container-title:J. Mater. Chem. A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Pham Tony¹²³,Forrest Katherine A.¹²³,Hogan Adam¹²³,McLaughlin Keith¹²³,Belof Jonathan L.⁴⁵,Eckert Juergen¹²³,Space Brian¹²³

Affiliation:

1. Department of Chemistry

2. University of South Florida

3. Tampa, USA

4. Lawrence Livermore National Laboratory

5. Livermore, USA

Abstract

Grand canonical Monte Carlo simulations of H₂ sorption were performed in the metal–organic framework rht-MOF-1. The binding sites were revealed by combining simulation and inelastic neutron scattering data.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2014/TA/C3TA14591C

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