سال انتشار: ۱۳۸۹

محل انتشار: چهارمین همایش پیل سوختی ایران

تعداد صفحات: ۵

نویسنده(ها):

Fatemeh Cigarchi – Master Student Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran
S.Majid Hashemianzadeh – Professor Seyed Majid Hashemianzadeh. Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran

چکیده:

Using first principles calculations, we have investigated the adsorption of CO molecule on boron-nitride nanocage (BN)36 as a adsorbent. Our calculations were performed at the B3LYP level of density functional Theory along with standard split valence basis set 6-31G*. By examining the molecular orbitals and binding energies our results indicate that B36N36 is not sensitive to carbon monoxide and just a physical adsorption occurs.