The Effect of Si Substitution on Distribution of H2 on Coronene

Nikmaram, Farrokh Roya; Kalateh, Khadijeh; Kanganizadeh, Pegah

doi:10.22034/ijnc.2014.14740

Document Type : Research Paper

Authors

Department of Chemistry, Faculty of Science, Yadegar - e - Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran.

https://doi.org/10.22034/ijnc.2014.14740

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.

Keywords

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International Journal of New Chemistry

The Effect of Si Substitution on Distribution of H2 on Coronene

References

References

Volume 1, Issue 4
December 2014
Pages 160-165

The Effect of Si Substitution on Distribution of H2 on Coronene

References

References

Volume 1, Issue 4December 2014Pages 160-165

Volume 1, Issue 4
December 2014
Pages 160-165