@article{Khan_Khan_2023, title={A DFT study of interaction of hydrogen molecules and (5,5) carbon nanotube with bioinspired functionalization}, volume={7}, url={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/}, DOI={10.1186/2251-7235-7-56}, abstractNote={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.}, number={1}, journal={Journal of Theoretical and Applied Physics}, publisher={OICC Press}, author={Khan, Md Shahzad and Khan, Mohd Shahid}, year={2023}, month={Nov.}, keywords={DFT, CDA, NBO, Nitrogen divacancy, Of, Partial density, States} }