Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory

Li adsorption on isoreticular MOFs with metal Fe, Cu, Co, Ni and Zn was studied using density function theory. Li functionalization shows a considerable structural change associated with a volume change in isoreticular MOF-5 except for the Zn metal center. Hydrogen binding energies on Li functionali...

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Autores principales: Venkataramanan, Natarajan Sathiyamoorthy, Sahara, Ryoji, Mizuseki, Hiroshi, Kawazoe, Yoshiyuki
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2009
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2680636/
https://www.ncbi.nlm.nih.gov/pubmed/19468328
http://dx.doi.org/10.3390/ijms10041601
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author Venkataramanan, Natarajan Sathiyamoorthy
Sahara, Ryoji
Mizuseki, Hiroshi
Kawazoe, Yoshiyuki
author_facet Venkataramanan, Natarajan Sathiyamoorthy
Sahara, Ryoji
Mizuseki, Hiroshi
Kawazoe, Yoshiyuki
author_sort Venkataramanan, Natarajan Sathiyamoorthy
collection PubMed
description Li adsorption on isoreticular MOFs with metal Fe, Cu, Co, Ni and Zn was studied using density function theory. Li functionalization shows a considerable structural change associated with a volume change in isoreticular MOF-5 except for the Zn metal center. Hydrogen binding energies on Li functionalized MOFs are seen to be in the range of 0.2 eV, which is the desired value for an ideal reversible storage system. This study has clearly shown that Li doping is possible only in Zn-based MOF-5, which would be better candidate to reversibly store hydrogen.
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spelling pubmed-26806362009-05-22 Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory Venkataramanan, Natarajan Sathiyamoorthy Sahara, Ryoji Mizuseki, Hiroshi Kawazoe, Yoshiyuki Int J Mol Sci Article Li adsorption on isoreticular MOFs with metal Fe, Cu, Co, Ni and Zn was studied using density function theory. Li functionalization shows a considerable structural change associated with a volume change in isoreticular MOF-5 except for the Zn metal center. Hydrogen binding energies on Li functionalized MOFs are seen to be in the range of 0.2 eV, which is the desired value for an ideal reversible storage system. This study has clearly shown that Li doping is possible only in Zn-based MOF-5, which would be better candidate to reversibly store hydrogen. Molecular Diversity Preservation International (MDPI) 2009-04-14 /pmc/articles/PMC2680636/ /pubmed/19468328 http://dx.doi.org/10.3390/ijms10041601 Text en © 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0 This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Venkataramanan, Natarajan Sathiyamoorthy
Sahara, Ryoji
Mizuseki, Hiroshi
Kawazoe, Yoshiyuki
Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory
title Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory
title_full Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory
title_fullStr Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory
title_full_unstemmed Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory
title_short Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory
title_sort probing the structure, stability and hydrogen adsorption of lithium functionalized isoreticular mof-5 (fe, cu, co, ni and zn) by density functional theory
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2680636/
https://www.ncbi.nlm.nih.gov/pubmed/19468328
http://dx.doi.org/10.3390/ijms10041601
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