DFT approach study of the hydrogenation of Ni- and V- octaethylporphyrins catalyzed by MoS2 promoted with Fe, Co or Ni
Por:
Ballesteros-Olvera M., Zuriaga-Monroy C., Oviedo-Roa R., Mayoral-Villa E., Jiménez-Díaz L.M., Klapp J., Zaragoza I.-P., Martínez-Magadán J.-M.
Publicada:
1 ene 2025
Resumen:
The effect of promoting the catalytic surface of MoS2 with Fe, Co and Ni, utilized in the hydrodemetallization reactions of heavy oil fractions, was investigated using the model porphyrins VO-octaethylporphyrinate and Ni-octaethylporphyrinate. Density Functional Theory was employed to simulate a representative chemical environment with two hydrogen molecules. For this purpose, a catalytically active site was defined. The results indicated that porphyrins exhibited the strongest chemisorption in the molybdenum-exposed region, followed by the sulfur-exposed region. Furthermore, the initial hydrogenation was favored on the Co- and Fe-promoted catalytic surfaces with both porphyrins. Similarly, the Co- and Fe-promoted surfaces interacting with Ni-OEP demonstrated strong chemisorption of a second H2 molecule, whereas for VO-OEP, the second H2 molecule exhibited favorable chemisorption with the Fe-promoted catalytic surface. These findings suggest that two H2 molecules are necessary to weaken the macrocyclic bonds of the porphyrins. © 2025 Elsevier B.V.
Filiaciones:
Ballesteros-Olvera M.:
Instituto Mexicano del Petróleo (IMP), Eje Central Lázaro Cárdenas Norte 152, Col. San Bartolo Atepehuacán, Gustavo A. Madero, CDMX, 07730, Mexico
Zuriaga-Monroy C.:
Instituto Mexicano del Petróleo (IMP), Eje Central Lázaro Cárdenas Norte 152, Col. San Bartolo Atepehuacán, Gustavo A. Madero, CDMX, 07730, Mexico
Oviedo-Roa R.:
Instituto Mexicano del Petróleo (IMP), Eje Central Lázaro Cárdenas Norte 152, Col. San Bartolo Atepehuacán, Gustavo A. Madero, CDMX, 07730, Mexico
Mayoral-Villa E.:
Departamento de Física, Instituto Nacional de Investigaciones Nucleares (ININ), Carretera México-Toluca km. 36.5, La Marquesa, Estado de México, Ocoyoacac, 52750, Mexico
Jiménez-Díaz L.M.:
Facultad de Química, Universidad Nacional Autónoma de México (UNAM), Circuito Escolar S/N, Coyoacán, Ciudad Universitaria, CDMX, 04510, Mexico
Klapp J.:
Departamento de Física, Instituto Nacional de Investigaciones Nucleares (ININ), Carretera México-Toluca km. 36.5, La Marquesa, Estado de México, Ocoyoacac, 52750, Mexico
Zaragoza I.-P.:
Tecnológico Nacional de México, Campus Instituto Tecnológico de Tlalnepantla, Av. Mario Colín S/N, La Comunidad, Tlalnepantla de Baz, Edo. de México, C.P. 54700, Mexico
Martínez-Magadán J.-M.:
Instituto Mexicano del Petróleo (IMP), Eje Central Lázaro Cárdenas Norte 152, Col. San Bartolo Atepehuacán, Gustavo A. Madero, CDMX, 07730, Mexico
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