DFT-based prediction of high-pressure H2 adsorption on porous carbons at ambient temperatures from low-pressure adsorption data measured at 77 K

Article Abstract:

The nonlocal density functional theory (NLDFT) model is used to calculate the pore size distributions (PSDs) of the carbons, from H2 adsorption isotherms measured at 77 K, and then to predict H2 adsorption on these carbons at 87 and 298 K. The results have demonstrated that the NLDFT model with appropriate parameters is a useful tool for optimizing carbon pore structures and designing adsorption systems for hydrogen storage applications.

Carbon compounds

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The surface dependence of CO adsorption on ceria

Article Abstract:

The structure and energetics of CO adsorbed onto stoichiometric (111), (110) and (100) surface of ceria are described from the first principles density functional theory corrected for on-site Coulomb interactions, DFTU. The results have helped in understanding the interactions driving the initial stages of surface reduction and CO oxidation.

Carbon Monoxide, Oxidation-reduction reaction, Oxidation-reduction reactions, Chemical properties

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Design for hydrogen storage materials via observation of adsorption sites by computer tomography

Article Abstract:

Computer tomography for materials (mCT) is used to study the adsorption sites inside metal-organic frameworks (MOFs) at any positions and any view angles. The analysis has shown that the introduction of some stronger electronegative atoms to the frameworks might be a feasible way for improving the hydrogen storing capacity.

Observations, CT imaging, CAT scans

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