A theoretical catalytic mechanism for methanol reforming in CeO2 vs Ni/ CeO2 by energy transition states profiles

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. Our main goal is to describe the physical-chemical interaction between nicke...

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Bibliographic Details
Other Authors: Reyna Alvarado, Jorge, Ramos Murillo, Manuel Antonio, Pérez-Hernández, Raúl, José, Rodríguez
Format: Artículo
Published: 2021
Online Access:https://doi.org/10.1016/j.cattod.2021.05.009
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