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Molecular Modelling of the H 2 ‐Adsorptive Properties of Tetrazolate‐Based Metal−Organic Frameworks: From the Cluster Approach to Periodic Simulations
Author(s) -
Brea Oriana,
Luna Alberto,
Díaz Cristina,
Corral Inés
Publication year - 2018
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201800077
Subject(s) - metal organic framework , physisorption , cluster (spacecraft) , carboxylate , hydrogen storage , linker , chemistry , molecular dynamics , chemical physics , density functional theory , metal , adsorption , materials science , hydrogen , nanotechnology , computational chemistry , organic chemistry , operating system , computer science , programming language
Hydrogen has been proposed as a long‐term non‐fossil fuel to be used in a future ideal carbon‐neutral energetic economy. However, its low volumetric energy density hinders its storage and transportation. Metal−organic frameworks (MOFs) represent very promising materials for this purpose due to their very extended surface areas. Azolates, in particular tetrazolates, are – together with carboxylate functionalities – very common organic linkers connecting metallic secondary building units in MOFs. This study addresses, from a theoretical perspective, the H 2 adsorptive properties of tetrazolate linkers at the molecular level, following a size‐progressive approach. Specifically, we have investigated how the physisorption energies and geometries are affected when changing the environment of the linker by considering the azolates in the gas phase, immersed in a finite cluster, or being part of an infinite extended crystal material. Furthermore, we also study the H 2 adsorptive capacity of these linkers within the cluster model.