Listar Artículo en revista de investigación por autor "187047"
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A theoretical catalytic mechanism for methanol reforming in CeO2 vs Ni/ CeO2 by energy transition states profiles
Ramos Murillo, Manuel Antonio; 206555; 187047; Reyna Alvarado, Jorge; Pérez-Hernández, Raúl; José, Rodríguez; 206555 (2021-05-25)We present a theoretical study using Halgren-Lipscomb algorithm assisted by DFT + U to determine the catalytic mechanism for hydrogen production by steam reforming of methanol over CeO2 and Ni/CeO2 model catalytic surfaces. ... -
Electronic states and metallic character of carbide Co/MoS2 catalytic interface
Ramos Murillo, Manuel Antonio; 187047; López-Galán, Oscar; Berhault, Gilles; Torres, Brenda; Chianelli, Russell R.; 187047 (2021-05-10)We report computer assisted density functional theory computations of electronic states in carbide Co9S8/MoS2 interface model. The interface model was previously proposed using crystallographic information from experimental ... -
The electronic states of ITO–MoS2: Experiment and theory
Ramos Murillo, Manuel Antonio; 187047; López Galan, Óscar; Nogan, John; Ávila-García, Alejandro; Boll, Torben; Heilmaier, Martin (2021-12-16)We report a combination of experimental results with density functional theory (DFT) calculations to understand electronic structure of indium tin oxide and molybdenum disulfide (ITO–MoS2) interface. Our results indicate ...