The present paper aims to investigate the role of open metal site metal-organic frameworks (MOFs) on hydrogen adsorptivity using periodic boundary condition (PBC) density functional theory (DFT). Hence, MIL-47-M (M = V and Fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. Four different chemical sites were identified in every cluster sect...

hydrogen is seen as one of the important energy carriers of the future with potential to reduce local as well as global warming. the main by-product of the combustion of hydrogen in air is water vapor and trace quantities of oxides of nitrogen. an experiment was conducted to study the impact of hydrogen/natural gas blends on performance, thermodynamic efficiency and exhaust gas emissions in a r...

The enactment of strict laws on reducing pollution and controlling combustion has given rise to the necessity of considering a new approach to energy supply in the future. One such approach is the use of hydrogen as an alternative to fossil fuels. Hydrogen and synthesis gas are typically produced through the partial oxidation of methane in porous media. This process was theoretically simula...

a palladium composite membrane was prepared by electroless plating on oxidized porous stainless steel support (ox-pss). hydrogen permeation flux through this composite membrane was measured in the temperature range of 574-674k and the pressure difference of two sides of membrane up to 90kpa. a simplified resistance model was employed to analyze the permeation behavior of hydrogen through pd/ox-...

the relative stability of hydrogen-bonded of molybdate-phosphonic acid (mpa) complex (1:2) ingas phase has been carried out using density functional theory (dft) methods. the methods are usedfor calculations are b3lyp, bp86 and b3pw91 that have been studied in two series of basis sets: d95**and 6-31+g(d,p) for hydrogen and oxygen atoms; lanl2dz for mo and phosphorus. predictedhydrogen-bond geom...