TY - EJOUR
AU - Khan, Md Shahzad
AU - Khan, Mohd Shahid
PY - 2023
DA - November
TI - A DFT study of interaction of hydrogen molecules and (5,5) carbon nanotube with bioinspired functionalization
T2 - Journal of Theoretical and Applied Physics
VL - 7
L1 - https://oiccpress.com/journal-of-theoretical-and-applied-physics/article/a-dft-study-of-interaction-of-hydrogen-molecules-and-55-carbon-nanotube-with-bioinspired-functionalization/
DO - 10.1186/2251-7235-7-56
N2 - AbstractAll electron density functional theory (DFT) calculations have been carried out for calcium-doped porphyrin-incorporated(5, 5) carbon nanotube (Ca-PICNT) to investigate the formation energies, electronic properties of this system, and its application in hydrogen storage. It is found that the incorporation of porphyrin ring in carbon nanotube led to a decreased value of the highest occupied molecular orbital and lowest unoccupied molecular orbital gap and a strong binding of Ca over nanotube and consequently resulted to a drastic reduction of clustering of Ca atom over Ca-decorated carbon nanotube. The Ca-PICNT can bind a maximum of 4H2 with binding energy value of 0.105 eV per H2 molecule. Charge decomposition analysis indicated that the mode of hydrogen storage is via coulomb-electrostatic force, which is further supported by the natural bond orbital and partial density-of-states studies.
IS - 1
PB - OICC Press
KW - Of, Partial density, States, DFT, CDA, NBO, Nitrogen divacancy 
EN -