Investigación teórica de la adsorción de sulfuro de hidrógeno en nanohojas de ftalocianina dopadas: cálculos DFT

Density functional theory (DFT) computations of phthalocyanine (MePc) monolayers. Utilizing the B3LYP functional alongside a 6-311+G(d,p) basis set, we conducted comprehensive optimization of the molecular structures to evaluate their stability and electrical characteristics. The binding energy between the central metal and the phthalocyanine monolayer was computed, together with the adsorption energy of H₂S, to assess the feasibility for gas sensing applications. Our results demonstrate that the adsorption process is primarily spontaneous, with considerable charge transfer occurring during adsorption, as confirmed by Hirshfeld charge calculations. Furthermore, we examined the band-gap energy, global hardness, and electrophilicity index to further the characterization of the sensing capabilities of both pristine and metal-doped phthalocyanine structures. The findings indicate that metal doping improves the sensitivity and stability of phthalocyanine monolayers, making them viable candidates for H₂S detection across diverse applications. This study examines the adsorption characteristics of hydrogen sulfide (H₂S) on metal-doped materials.