Understanding hydrogen adsorption in metal-organic framework with open metal sites: A computational study

Article Abstract:

A combined grand canonical Monte Carlo simulation and density functional theory calculation is performed on the adsorption of hydrogen MOF-505, a synthesized metal-organic frameworks (MOF) with open metal sites, to provide insight into molecular-level details of the underlying mechanisms. The metal oxygen clusters are preferential adsorption sites for hydrogen, and the strongest adsorption of hydrogen found in the directions of coordinately unsaturated open metal sites, providing evidence that the open metal sites have a favorable impact on the hydrogen sorption capacity of MOFs.

Usage, Monte Carlo method, Monte Carlo methods

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Molecular simulation of carbon dioxide/methane/hydrogen mixture adsorption in metal-organic frameworks

Article Abstract:

The separation characteristics of metal-organic frameworks (MOFs) for its molecular understanding were carried out by computational studies. The simulations show that both geometry and pore size affect largely the separation efficiency, and complex selectivity behaviors can occur in MOFs and the electrostatic interactions that exist can enhance greatly the separation efficiency of gas mixtures composed of components with different chemistries.

Carbon Dioxide, Methane, Electric properties

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Molecular simulation of adsoprtion and diffusion of hydrogen in metal-organic frameworks

Article Abstract:

A systematic molecular simulation study on the adsorption and diffusion of hydrogen in metal-organic frameworks (MOFs) to provide an insight into molecular-level details of the underlying mechanism is performed. It is shown that metal-oxygen clusters are preferrential adsorption sites for hydrogen in MOFs, and the effect of the organic linkers is evident with increasing pressure.

Science & research, Research

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