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Theoretical investigation of Hydrogen sulfide adsorption on doped phthalocyanine nanosheets: DFT calculations
Investigación teórica de la adsorción de sulfuro de hidrógeno en nanohojas de ftalocianina dopadas: cálculos DFT
DOI:
https://doi.org/10.15446/dyna.v93n240.120827Palabras clave:
Hydrogen Sulfide (H2S), Phthalocyanine, Density Functional Theory (DFT), Gas Sensing, Metal Doping (en)sulfuro de hidrógeno (H₂S), ftalocianina, teoría del funcional de la densidad (DFT), detección de gases, dopaje de metales (es)
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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.
Cálculos de la teoría del funcional de la densidad (DFT) de monocapas de ftalocianina (MePc). Utilizando el funcional B3LYP junto con un conjunto de bases 6-311+G(d,p), realizamos una optimización exhaustiva de las estructuras moleculares para evaluar su estabilidad y características eléctricas. Se calculó la energía de enlace entre el metal central y la monocapa de ftalocianina, junto con la energía de adsorción de H₂S, para evaluar su viabilidad en aplicaciones de detección de gases. Nuestros resultados demuestran que el proceso de adsorción es principalmente espontáneo, con una considerable transferencia de carga durante la adsorción, como lo confirman los cálculos de carga de Hirshfeld. Además, examinamos la energía de banda prohibida, la dureza global y el índice de electrofilicidad para profundizar en la caracterización de las capacidades de detección de estructuras de ftalocianina, tanto prístinas como dopadas con metal. Los hallazgos indican que el dopaje con metal mejora la sensibilidad y la estabilidad de las monocapas de ftalocianina, lo que las convierte en candidatas viables para la detección de H₂S en diversas aplicaciones. Este estudio examina las características de adsorción del sulfuro de hidrógeno (H₂S) en materiales dopados con metal.
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