Elucidating the Breathing of the Metal–Organic Framework MIL-53(Sc) with ab Initio Molecular Dynamics Simulations and in Situ X-ray Powder Diffraction Experiments.

Ab initio molecular dynamics (AIMD) simulations have been used to predict structural transitions of the breathing metal–organic framework (MOF) MIL-53(Sc) in response to changes in temperature over the range 100–623 K and adsorption of CO at 0–0.9 bar at 196 K. The method has for the first time been...

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Publicado en:	Journal of the American Chemical Society Vol. 135; no. 42; pp. 15763 - 15774
Autores principales:	Linjiang Chen, Mowat, John P. S., Fairen-Jimenez, David, Morrison, Carole A., Thompson, Stephen P., Wright, Paul A., Düren, Tina
Formato:	Artículo
Publicado:	American Chemical Society 10/23/2013
Materias:	Metal-organic frameworks Ab initio quantum chemistry methods Molecular dynamics X-ray powder diffraction Density functional theory Solvents Synchrotrons X-ray diffraction
Acceso en línea:	Ver este registro en EBSCOhost