Alteration of graphene based slit pores and the effect on hydrogen molecular adsorption: a simulation study
Molecular Dynamics study of Hydrogen physisorption on altered [modified] graphene based carbonaceous microporous solids. A sophisticated approach to investigate the effect of changes in the micro structure of graphene surfaces on hydrogen adsorption at a wide range of temperatures. Investigations included both chemical and structural modifications of the microporous solid adsorbent. Work has been published into 'Microporous and Mesoporous materials'.
Work includes step by step alteration of solid structures by insertion of different functional groups and atomic substituents. Predictions based on real time, Molecular Dynamics simulations are in great agreement with other highly accepted work in the field. Of special importance are the findings on Boron use as a substituent of carbon atoms in the graphene structure. Boron seems to enhance greatly the enthalpy of adsorption thus producing more efficient adsorption/ storage structures, especially for higher temperatures appications. A very interesting observation was that there is an optimum grvimetric content both for oxygen and Boron. The goals of DOE were not reached.
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