Initiation of electro-oxidation of CO on Pt based electrodes at full coverage conditions simulated by Ab initio electronic structure calculations

Article Abstract:

The problem of the initiation of the CO electrooxidation process is explained by employing extended models. The vacancy, responsible for the reaction to begin at reasonable strength, can be produced either by the presence of surface defects or due to dynamical desorption of CO.

Carbon Monoxide, Crystals, Crystal structure, Chemical properties

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Hydrogen physisorption on the organic linker in metal organic frameworks: Ab initio computational study

Article Abstract:

Ab initio methods are employed to study the physisorption of hydrogen on conjugated systems. The models used to represent the adsorption site are described along with the methodologies used to evaluate the interaction of the hydrogen molecule at the considered sites.

Science & research, Research, Electric properties, Chemical reactions, Adsorption

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Hydrogen physisorption on the organic linker in metal organic frameworks: ab initio computational study

Article Abstract:

The modified table with new calculation for hydrogen physisorption energies of organic linkers (OL) model for dicarboxylated ring site is presented.

Properties, Sorption

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