شماره ركورد كنفرانس :
3256
عنوان مقاله :
Hydrogen storage: A DFT investigation of adsorption hydrogen Molecule on born nitride nanofullerens like structure
Author/Authors :
Sima Mehdi Shishvan Department of Chemistry - Shahid Rajaee Teacher Training University , Javad Beheshtian Department of Chemistry - Shahid Rajaee Teacher Training University
كليدواژه :
boron nitride nanofulleren , Density functional theory , adsorption , H2
عنوان كنفرانس :
ششمين سمينار پيل سوختي ايران
چكيده لاتين :
The purpose of the present work is to investigate hydrogen gas storage and adsorption it on the BN nanoclusters i.e. B16N16 and B24N24, K+@B16N16 and K+@B24N24. In the next stage we compare two these groups from the point view of adsorption energy. The K+ adding into nanofulleren like increases adsorption energy about 100 percent in hydrogen storage process
