The Effect of Si Substitution on Distribution of H2 on Coronene
Publish place: International Journal of New Chemistry، Vol: 1، Issue: 4
Publish Year: 1394
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_IJNC-1-4_003
تاریخ نمایه سازی: 20 آبان 1397
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.
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Authors
Farrokh Roya Nikmaram
Department of Chemistry, Faculty of Science, Yadegar - e - Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
Khadijeh Kalateh
Department of Chemistry, Faculty of Science, Yadegar - e - Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
Pegah Kanganizadeh
Department of Chemistry, Faculty of Science, Yadegar - e - Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran