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http://hdl.handle.net/10773/19685
Título: | Computational approaches to study adsorption in MOFs with unsaturated metal sites |
Autor: | Fischer, Michael Gomes, Jose R. B. Jorge, Miguel |
Palavras-chave: | COVALENT ORGANIC FRAMEWORKS HYDROGEN STORAGE MATERIALS ZEOLITIC IMIDAZOLATE FRAMEWORKS MOLECULAR SIMULATION AB-INITIO GAS-ADSORPTION CO2 ADSORPTION COORDINATION SITES ACETYLENE STORAGE METHANE STORAGE |
Data: | 2014 |
Editora: | TAYLOR & FRANCIS LTD |
Resumo: | Metal-organic frameworks (MOFs) with coordinatively unsaturated sites (CUS) offer interesting possibilities for tuning the affinity of these materials towards certain adsorbates, potentially increasing their selectivity and storage capacity. From a modelling point of view, however, they pose a significant challenge due to the inability of conventional force-fields for dealing with these specific interactions. In this paper, we review recent developments in the application of quantum-mechanical (QM) methods and classical molecular simulations to understand and predict adsorption in MOFs with CUS. We find that hybrid approaches that incorporate QM-based information into classical models are able to provide dramatically improved adsorption predictions relative to conventional force-fields, while yielding a realistic description of the adsorption mechanism in these materials. |
Peer review: | yes |
URI: | http://hdl.handle.net/10773/19685 |
DOI: | 10.1080/08927022.2013.829228 |
ISSN: | 0892-7022 |
Versão do Editor: | 10.1080/08927022.2013.829228 |
Aparece nas coleções: | CICECO - Artigos |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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Computational approaches to study adsorption in MOFs with unsaturated metal sites_10.108008927022.2013.829228.pdf | 945.09 kB | Adobe PDF |
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