شماره ركورد كنفرانس :
3834
عنوان مقاله :
THEORETICAL INVESTIGATION OF THE ABILITY OF BORAZINEMELAMINE
POLYMER AS A NOVEL CANDIDATE FOR HYDROGEN
STORAGE APPLICATIONS
پديدآورندگان :
Dabbagh Abdolhossein dabbagh@cc.iut.ac.ir Catalysis Research Laboratory, Department of Chemistry, Isfahan University of Technology, Isfahan, Iran; , Shahraki Maryam maryam63_shahraki@yahoo.com Catalysis Research Laboratory, Department of Chemistry, Isfahan University of Technology, Isfahan, Iran; , Farrokhpour Hossein Catalysis Research Laboratory, Department of Chemistry, Isfahan University of Technology, Isfahan, Iran
كليدواژه :
hydrogen storage , adsorption , computer chemistry , borazine , linked polymer , Ab initio.
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
Ab initio calculations and molecular dynamic simulation were employed to study the interaction of molecular hydrogen with the borazinemelamine polymer (BMP) in order to explore its potential for hydrogen storage applications. The calculations were performed at the long range corrected version of density functional theory using the Coulombattenuating method (CAM-B3LYP) and the second order Møller–Plesset perturbation theory (MP2). The results showed that the average adsorption energy per hydrogen is about -0.7 and -0.3 kcal/mol at the MP2/6-311+G(d,p) and CAMB3LYP/6-311+G(d,p) levels of theory, respectively. The adsorption energies were corrected for the basis set superposition error (BSSE) by the counterpoise method. It was found that the hydrogen storage capacity of the BMP is about 6.49 wt % which is close to the values reported for the other selected materials for the hydrogen storage in the literature. The maximum numbers of hydrogen molecules which was adsorbed by BMP building block is about ten.
