Abdulradha, Shaima K.’s team published research in International Journal of Nanoscience in 21 | CAS: 191-07-1

International Journal of Nanoscience published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, COA of Formula: C24H12.

Abdulradha, Shaima K. published the artcileStudy of the Interaction Between Reduced Graphene Oxide and NO2 Gas Molecules via Density Functional Theory (DFT), COA of Formula: C24H12, the publication is International Journal of Nanoscience (2022), 21(2), 2250009, database is CAplus.

Electronic properties such as d. of state, energy gap, HOMO (the HOMO) level, LUMO (the LUMO) level and d. of bonds, as well as spectroscopic properties like IR (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5 and interaction between C24O5 and NO2 gas mols. were investigated. D. functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09W software program was used to do these calculations Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5 and the interaction of C24O5 with NO2 gas mol. It shows the energy gap of coronene C24 3.5eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Ox where x = 1-7 was from 0.89eV to 1.6862eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1eV and 2.2eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2 longitudinal optical (LO) modes of 1585, 1582 and 1600cm-1, resp. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25¡ã C and 100¡ã C were calculated The activation energy of C24O5 with nitrogen dioxide decreases with increasing temperature

International Journal of Nanoscience published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C24H12, COA of Formula: C24H12.

Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia