TY - JOUR ID - 14740 TI - The Effect of Si Substitution on Distribution of H2 on Coronene JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Nikmaram, Farrokh Roya AU - Kalateh, Khadijeh AU - Kanganizadeh, Pegah AD - Department of Chemistry, Faculty of Science, Yadegar - e - Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran. Y1 - 2014 PY - 2014 VL - 1 IS - 4 SP - 160 EP - 165 KW - Coronene KW - Silicon KW - Radial Distribution Functions KW - Hydrogen KW - Monte Carlo DO - 10.22034/ijnc.2014.14740 N2 - 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. UR - https://www.ijnc.ir/article_14740.html L1 - https://www.ijnc.ir/article_14740_1d90b541f17039f0f35bb6611c3f4aac.pdf ER -