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.
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
categoria
Chemistry; Physics
autores
Fischer, M; Gomes, JRB; Jorge, M
nossos autores
José R. B. Gomes
Investigador PrincipalProjectos
agradecimentos
M.F. gratefully acknowledges a postdoctoral fellowship by the German Research Foundation (DFG Grant Fi 1800/1-1). J.R.B.G. holds an Investigador FCT position, financed by Fundacao para a Ciencia e a Tecnologia, Portugal. This work was partially funded by projects PTDC/EQU-EQU/099423/2008, PEst-C/EQB/LA0020/2011 and PEst-C/CTM/LA0011/2011, financed by FEDER through COMPETE - ProgramaOperacionalFactores de Competitividade and by FCT - Fundacaopara a Ciencia e a Tecnologia.