Computational investigation of adsorption of molecular hydrogen on lithium-doped corannulene

Article Abstract:

The prospect of lithium-doped corannulene as adsorbent material for H2 gas is investigated using density functional theory and classical molecular dynamics simulations. Results reveal that doping of lithium atoms to corannulene system improves the hydrogen adsorption capacity due to increased dipole moment, large available space around the adsorbent molecules, and strong interactions between dopant and hydrogen molecules.

Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Industrial inorganic chemicals, not elsewhere classified, Lithium, Usage, Density functionals, Density functional theory, Lithium (Metal)

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Investigation of corannulene for molecular hydrogen storage via computational chemistry and experimentation

Article Abstract:

The physisorption of hydrogen by corannulene is investigated by using molecular dynamics (MD), ab initio calculations, and experimental determinations. Ab initio calculations, which take into account electron correlation through second-order Moller--Plesset perturbation theory, are used to calculate enthalpies of adsorption for activated carbons interacting with molecular hydrogen based on physisorption.

Analysis, Molecular dynamics, Computational chemistry

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Theoretical analysis of oxygen adsorption on Pt-based clusters alloyed with Co, Ni, or Cr embedded in a Pt matrix

Article Abstract:

A systematic evaluation of the oxygen molecule dissociation on metal alloy surfaces to determine the optimal catalytic materials for oxygen dissociation is performed. It is given that on the basis of experimental results that Ni, Co, would become oxidized, and act as 'sacrificial sites' where other species may adsorb, leaving the Pt sites available for O2 dissociation.

United States, Oxygen, Evaluation, Dissociation, Dissociation reactions, Atomic properties

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