Adsorption of thiophene over the transition metal-decorated C2 N monolayer: A DFT approach

In this study, we used metal-decorated C2N as sorbent material for the decontamination of Thiophene from fuel using the DFT method. Various metals like Ti, Mn, Fe, Co, and Ni are decorated in the C2N cluster. The bond lengths, as well as energetic analysis, demonstrated that the metal-decorated C2N clusters are more preferred for adsorption as compared to the bare C2N cluster. The shorter M-S bond distance of 1.97 & Aring; was observed for thiophene adsorption over Ti@C2N. The higher negative adsorption energy -1.20 eV is noticed for TP@Ti-C2N binding. The NCI-RDG, NBO, and QTAIM analyses are carried out to understand the nature and strength of intermolecular bonding between the adsorbate and adsorbent. The negative values of Delta H and Delta G suggest the chemisorbed, spontaneous, and exothermic nature of the thiophene sorption process. Moreover, the selectivity study shows that the metal-decorated C2N is highly selective for the removal of thiophene from fuel. These results suggest that C2N materials could effectively desulfurize fossil fuels.