Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study

Mudit Dixit; Dan Thomas Major; Sourav Pal

doi:10.1016/j.cplett.2016.03.030

Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study

Mudit Dixit, Dan Thomas Major, Sourav Pal

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

Primary H₂ adsorption sites in a zeolitic imidazolate framework, ZIF-7, are identified using ab-initio density functional theory (DFT) based molecular dynamics annealing simulations. The simulations suggest several low energy adsorption sites. The effect of light transition metal decoration on hydrogen storage properties was studied. Our ab-intio DFT calculations illustrate that decorating the ZIF with Sc increases both the number of H₂ molecules, as well as the H₂ binding energy. The binding energy (∼25 kJ/mol per H₂) at 8H₂ loading in the pore, suggests that Sc-ZIFs can be potential candidates for hydrogen storage.

Original language	English
Pages (from-to)	178-182
Number of pages	5
Journal	Chemical Physics Letters
Volume	651
DOIs	https://doi.org/10.1016/j.cplett.2016.03.030
State	Published - 1 May 2016

Bibliographical note

Publisher Copyright:
© 2016 Elsevier B.V. All rights reserved.

Funding

The authors acknowledge the computational facilities of the Center of Excellence in Scientific Computing at National Chemical Laboratory, Pune. The authors also thank the FP7-NMP-EU-India-2 collaborative project HYPOMAP on ‘New materials for hydrogen powered mobile applications’ for providing financial support. S.P. acknowledges the J. C. Bose Fellowship grant of DST , India and Shanti Swarup Bhatnagar (SSB) award fellowship grant of CSIR , India toward completion of this work.

Funders	Funder number
J. C. Bose Fellowship
Shanti Swarup Bhatnagar
Department of Science and Technology, Ministry of Science and Technology, India
Council of Scientific and Industrial Research, India

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title = "Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study",

abstract = "Primary H2 adsorption sites in a zeolitic imidazolate framework, ZIF-7, are identified using ab-initio density functional theory (DFT) based molecular dynamics annealing simulations. The simulations suggest several low energy adsorption sites. The effect of light transition metal decoration on hydrogen storage properties was studied. Our ab-intio DFT calculations illustrate that decorating the ZIF with Sc increases both the number of H2 molecules, as well as the H2 binding energy. The binding energy (∼25 kJ/mol per H2) at 8H2 loading in the pore, suggests that Sc-ZIFs can be potential candidates for hydrogen storage.",

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AB - Primary H2 adsorption sites in a zeolitic imidazolate framework, ZIF-7, are identified using ab-initio density functional theory (DFT) based molecular dynamics annealing simulations. The simulations suggest several low energy adsorption sites. The effect of light transition metal decoration on hydrogen storage properties was studied. Our ab-intio DFT calculations illustrate that decorating the ZIF with Sc increases both the number of H2 molecules, as well as the H2 binding energy. The binding energy (∼25 kJ/mol per H2) at 8H2 loading in the pore, suggests that Sc-ZIFs can be potential candidates for hydrogen storage.

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Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study

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