Hassan Hashemzadeh - Department of chemistry, University of Birjand, Birjand, Iran
Heidar raissi - Department of chemistry, University of Birjand, Birjand, Iran
Farzaneh Farzad - Department of chemistry, University of Birjand, Birjand, Iran

Boron nitride (BN) is one of the most interesting materials of the III-V compounds with a potentially bright future in advanced materials design. There are many research interest was focused on BN nanostructures application in gas storage and gas separation. Here, using grand canonical Monte Carlo simulation (GCMC), the adsorption capacity of BN with regard to the pure CH4 and CO2 gases at 298 K and pressure range from 1 up to 100 bar has been investigated.GCMC results indicate that CH4 molecule on BN has a slight adsorption preference over the CO2 at the investigated pressure range. Furthermore, the CH4 adsorption as compared to that of CO 2 adsorption has higher isosteric heat which indicate that there is more interaction between this gas and BN adsorption sites. The ideal adsorbed solution theory (IAST) calculation shows that for the binary mixtures, the adsorption capacity of carbon dioxide and methane in BN increases as its mole fraction increases.

GCMC, Boron nitride nanotube, Gas adsorption, IAST