BECAS
HURTADO AULAR Oscar Enrique
artículos
Título:
DFT-ONIOM study of ammonia activation by MM'APO-5 (M,M' = Ti, Zr, Co) bimetallic molecular sieves. The influence of the neighboring metal from a theoretical point of view
Autor/es:
SIERRAALTA, ANIBAL; AÑEZ, RAFAEL; COLL, DAVID S.; HURTADO, OSCAR
Revista:
Computational and Theoretical Chemistry
Editorial:
ELSEVIER
Referencias:
Año: 2023
ISSN:
2210-271X
Resumen:
ONIOM-DFT calculations have been carried out in order to determine how the neighboring metal influences the activation free energies (ΔG≠) and the mechanisms of NH3 activation in a series of mono and disubstituted aluminophosphates MMAPO-5, (M, M = Co, Ti Zr). The results revealed that metal clustering is thermodynamically favorable (ΔG
