Reaction Pathway for Coke-Free Methane Steam Reforming on a Ni/CeO2 Catalyst: Active Sites and the Role of Metal–Support Interactions
Agustín Salcedo, Pablo G. Lustemberg, Ning Rui, Robert M. Palomino, Zongyuan Liu, Slavomir Nemsak, Sanjaya D. Senanayake, José A. Rodriguez*, M. Verónica Ganduglia-Pirovano*, Beatriz Irigoyen*
https://pubs.acs.org/doi/10.1021/acscatal.1c01604#
"Propylene Adsorption on a Non-Stoichiometric VSbO4(110) Surface"
Hernán Seitz, Romina Luna, Alfredo Juan, Graciela Brizuela, Beatriz Irigoyen
Journal of Physical Chemistry C. ISSN: 1932-7447. 2015, 119 (9), 4967-4975.
"Density functional theory (DFT) study of H2S interactions on the Pr-doped CeO2(111) surface"
Alejandro Kinbaum, Eduardo Poggio-Fraccari, Fernando Mariño, Beatriz Irigoyen
Journal of the Argentine Chemical Society. ISSN: 1852-1207. 2017, 104(1), 34-43.
"Nickel deposition on ceria: A DFT+U study"
Dan Rajsfus, Agustín Salcedo, Brian Milberg, Beatriz Irigoyen
Journal of the Argentine Chemical Society. ISSN: 1852-1207. 2017, 104(1), 44-53.
SALCEDO, AGUSTÍN; IRIGOYEN, BEATRIZ
DFT insights into structural effects of Ni-Cu/CeO2 catalysts for CO selective reaction towards water-gas shift
PHYSICAL CHEMISTRY CHEMICAL PHYSICS: ROYAL SOC CHEMISTRY. 2021 vol. 23 n° 6. p. 3826 - 3836. ISSN 1463-9076
SALCEDO, AGUSTÍN; IRIGOYEN, BEATRIZ
Unraveling the Origin of Ceria Activity in Water-Gas Shift by First Principles Microkinetic Modeling
JOURNAL OF PHYSICAL CHEMISTRY C: AMER CHEMICAL SOC. 2020 vol. 124 n° 14. p. 7823 - 7834. ISSN 1932-7447
SALCEDO, AGUSTÍN; IGLESIAS, IGNACIO; MARIÑO, FERNANDO; IRIGOYEN, BEATRIZ
Promoted methane activation on doped ceria via occupation of Pr(4f) states
APPLIED SURFACE SCIENCE:ELSEVIER SCIENCE BV. 2018 vol. 458 p. 397 - 404. ISSN 0169-4332
MILBERG, BRIAN; JUAN, ALFREDO; IRIGOYEN, BEATRIZ
Redox behavior of a low-doped Pr-CeO2(111) surface. A DFT+U study
APPLIED SURFACE SCIENCE:ELSEVIER SCIENCE BV. 2017 vol. 401 p. 206 - 217. ISSN 0169-4332
https://doi.org/10.1016/j.jelechem.2020.114924
https://www.sciencedirect.com/science/article/pii/S157266572031153X
Abstract: A dynamic 1-D model for the simulation of the oscillatory behavior in the anode potential of a PEM fuel cell under constant current conditions and the presence of CO impurities in the H2 inlet is presented. The model is built upon electrostatic, chemical kinetic and thermodynamic principles, featuring a probabilistic treatment of dipole interactions between several chemical species in the compact layer. Model predictions are validated with available experimental data in the literature. The model is able to capture the phenomenon of the oscillatory behavior. This phenomenon occurs when the CO molar fraction in the feed exceeds 8 × 10−5. A parametric sensitivity study for CO-electrooxidation and OH-adsorption kinetic rates is also performed. The CO-electrooxidation rate has a noticeable effect on the oscillation frequency, and damped oscillations are observed for a kinetic rate of 6 × 10−3 mol m−2s−1, while OH-adsorption and desorption rates have a moderate effect on system dynamics.
Keywords: Dynamic modeling; Fuel cells; CO poisoning
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