The Effect of Si Substitution on Distribution of H2 on Coronene
Journal Title: International Journal of new Chemistry - Year 2014, Vol 1, Issue 4
Abstract
In this work, the radial distribution function (RDF) of H2 adsorption on coronene (C24) and its Si Substituted forms was investigated by Monte Carlo method. The effect of number and position of silicon substituent on the Coronene (C24) was compared. The maximum value of RDF at 298 K and 0.1 MPa is 4.34 for 18 Si, A structure at 0.73 Å. On the basis of results, the Coronene with 18 Si can be suggested as a choice for hydrogen container.
Authors and Affiliations
Farrokh Roya Nikmaram; Khadijeh Kalateh; Pegah Kanganizadeh
Keywords
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