INVESTIGADORES
POGGIO FRACCARI Eduardo Aristides
artículos
Título:
DENSITY FUNCTIONAL THEORY (DFT) STUDY OF H2S INTERACTIONS ON THE Pr-DOPED CeO2(111) SURFACE
Autor/es:
ALEJANDRO KIMBAUM; EDUARDO A POGGIO FRACCARI; FERNANDO MARIÑO; IRIGOYEN BEATRIZ
Revista:
Anales de la Asociación Química Argentina
Editorial:
ASOCIACIÓN QUÍMICA ARGENTINA
Referencias:
Lugar: Buenos Aires; Año: 2017 vol. 104 p. 34 - 43
ISSN:
0365-0375
Resumen:
In this work, we performed a density functional theory (DFT) study of the H2S interactions on a low praseodymium(Pr)-doped CeO2(111) surface. For this study, we considered a 3.7 at% Pr doping and conductedDFT calculations using the GGA formalism with the ?U? correction on Ce(4f) and Pr(4f) orbitals. The H2Smolecule weakly interacts on both the stoichiometric and oxygen deficient (111) surface of undoped CeO2(ceria). However, on the Ce0.963Pr0.037O2(111) surface with an oxygen vacancy (O-hole site near to Pr dopant),the presence of praseodymium promotes the dehydrogenation process with formation of HS and H species.
