چکیده مقاله
We performed a density functional theory study to investigate the storage of hydrogen molecule on the interiorand exterior of C3N nanotubes C3NNTs Adsorption energy values corresponding to the adsorption of H2 onthe pristine C3NNT were calculated to be in the range of 3 21 to 5 27 kcal/mol for the interior and 1 22 to 2 13 kcal/mol for the exterior of the nanotube The second adsorption of H2 is site selective so that the H2prefers to be adsorbed on two N atoms as far as possible from the first adsorbed molecule with the adsorptionenergy of 1 61 kcal/mol By increasing the coverage of adsorbed H2 molecules, the adsorption energy permolecule is less exothermic The electrical conductivity of the C3NNT is not sensitive to the presence of H2molecules and its value slightly changed after the hydrogen adsorption
کلیدواژهها
نویسندگان
Hamed Soleymanabadi
Department of Chemistry, Sayyed Jamaleddin Asadabadi University, Asadabad, Iran
Fatemeh Raji
Department of Chemistry, Sayyed Jamaleddin Asadabadi University, Asadabad, Iran
Alaleh Miri Gorji
Department of Chemistry, Sayyed Jamaleddin Asadabadi University, Asadabad, Iran
Elham Zanganeh
Department of Chemistry, Sayyed Jamaleddin Asadabadi University, Asadabad, Iran
شیوه ارجاع
Soleymanabadi, Hamed and Raji, Fatemeh and Miri Gorji, Alaleh and Zanganeh, Elham,1397,Quantum chemical study hydrogen storage on the C3N nanotube,Second Conference on Energy Infrastructure, Electrical Engineering and Nanotechnology,Tehran
ارائهشده در
مجموعه مقالات دومین کنفرانس زیرساخت های انرژی،مهندسی برق و نانو فناوری19 اردیبهشت 1397 · تهران