Akademik Veri Yönetim Sistemi
Inorganic Chemistry Communications, cilt.162, 2024 (SCI-Expanded)
Hydrocarbons resulting from petrol, natural gas, and biomass penetrated industry and daily life because of energy consumption. Therefore, their adsorption mechanism needs to be detailed for reliable and inexpensive sensor, capture, and gas storage technology. These mechanisms of hydrocarbons (methane CH4, ethane (C2H6), ethylene (C2H4), and acetylene (C2H2) on FeNx(x=2,3,4) embedded graphene surfaces are analyzed. DFT-derived parameters were calculated via Quantum Espresso software using Grimme-D3 Van der Waals (VdW) correction. Our first findings show that the chemical bonding environment of the central Fe atom is compassionate upon carbon atom incorporation into porphyrin units. As more carbon atoms are exchanged with nitrogen atoms, the mean bond strengths between Fe and neighboring atoms increase based on crystal orbital Hamilton population (COHP), crystal orbital bond index (COBI), and Atoms in Molecules (AIM) Bader Topological Analysis. As opposed to that, more carbon atoms in porphyrin units make Cporp-CGrap interactions weakened and more ionic. The relationships between the adsorption components (adsorption energy, amount of the charge transfer, elevation between molecule and surface, and the variation of magnetic moments) are examined. The strong interaction occurs for C2H2 molecule on FeN2 and FeN3, and C2H4 on all sheets. It was also found that the variation in integrated quantities of COHP (ICOHP)/COBI (ICOBI) and AIM-Bader parameters are in line with the adsorption energy variations of all molecules.