Browsing Artículos, Comunicaciones, Libros by Author "Madrigal Carrillo, Karina G."
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Unraveling the effects of Fe and Mn promoters on the tungstated zirconia catalyst: A DFT study
Madrigal Carrillo, Karina G.; Rodríguez, Juan I.; Hernández Pichardo, Martha L.; Jiménez Izal, Elisa (Elsevier, 2022-10)Periodic DFT calculations are performed to unravel the effect of the incorporation of Fe and Mn into the tung-stated zirconia catalyst, (WO3)x/ZrO2 (x = 1,3), in their electronic, geometric, and catalytic properties. Our ...