Akademik Veri Yönetim Sistemi
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, cilt.83, ss.673-681, 2024 (SCI-Expanded)
This paper proposes a molecular model of covalent grafting of azobenzene derivatives with graphite-like carbon nitride based on hydrogen bond regulation to improve the azobenzene photothermal energy storage density. The enthalpy of isomerization (Delta H) Delta H ) of azobenzene molecular cis- trans isomers is calculated using density functional theory, and the magnitude of Delta H is used to evaluate the photothermal storage performance of the azobenzene graphite-like carbon nitride model. The results showed that the molecular Delta H value increased by 0.105-0.243 - 0.243 eV after the azobenzene derivatives were covalently grafted to the graphitic carbon nitride template. In addition, when the donator group replaced the active benzene ring ortho-site of azobenzene, its value was 0.069-0.295 - 0.295 eV higher than that of the electron-withdrawing groups. Moreover, intramolecular hydrogen bonds can stabilize cis- trans isomers and increase the energy of azobenzene. Compared with unsubstituted azobenzene, the energy of azobenzene Delta H containing one intramolecular hydrogen bond increased by 0.295 eV, while the energy of azobenzene Delta H containing multiple intramolecular hydrogen bonds increased by 0.775 eV.