First-Principles-Based Microkinetic Modeling of Methane Steam Reforming with Improved Description of Product Desorption
Author:
Affiliation:
1. School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China
2. University of Chinese Academy of Sciences, Beijing 100049, China
Funder
Science and Technology Commission of Shanghai Municipality
ShanghaiTech University
National Natural Science Foundation of China
Publisher
American Chemical Society (ACS)
Subject
Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.1c05745
Reference61 articles.
1. Significance of Surface Formate Coverage on the Reaction Kinetics of Methanol Synthesis from CO2 Hydrogenation over Cu
2. Identification of the Active and Selective Sites over a Single Pt Atom-Alloyed Cu Catalyst for the Hydrogenation of 1,3-Butadiene: A Combined DFT and Microkinetic Modeling Study
3. Propagating DFT Uncertainty to Mechanism Determination, Degree of Rate Control, and Coverage Analysis: The Kinetics of Dry Reforming of Methane
4. Essential Role of Water in the Autocatalysis Behavior of Methanol Synthesis from CO2 Hydrogenation on Cu: A Combined DFT and Microkinetic Modeling Study
5. Intermetallic PdIn catalyst for CO2 hydrogenation to methanol: mechanistic studies with a combined DFT and microkinetic modeling method
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