شماره ركورد كنفرانس :
3256
عنوان مقاله :
Hydrogen storage: A DFT investigation of adsorption of hydrogen Molecule on Si16C16 and Si24C24 nanofulleren like structures : A comparison with adsorption of hydrogen molecule on Si16C16@Li+ and Si16C16@K
Author/Authors :
Elham Zarorati Department of Chemistry - Shahid Rajaee Teacher Training University , Javad Beheshtian Department of Chemistry - Shahid Rajaee Teacher Training University
كليدواژه :
Carbon Silicon nanocluster , 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 SiC nanoclusters i.e. Si16C16 and Si24C24 and Si16C16@Li+ and Si16C16@K. We performed DFT calculations to study adsorption of H2 on nanoclusters. It is suggested that, It cant be inferred
that Si16C16 and Si24C24 nano-cages function as a gas sensor device against H2 molecule, However, lithium cation within the Si16C16-H2 structure, the energy absorption is increased. Maybe there are other elements within the structures, they can be a suitable sensor
