Propagating DFT Uncertainty to Mechanism Determination, Degree of Rate Control, and Coverage Analysis: The Kinetics of Dry Reforming of Methane
| Autor: | Bo Yang, Jiaming Zhang, Shenggang Li, Baochuan Wang, Shuyue Chen |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
Carbon dioxide reforming Kinetics Thermodynamics chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Methane Water-gas shift reaction 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Catalysis chemistry.chemical_compound Nickel General Energy chemistry Mechanism (philosophy) Density functional theory Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry C. 123:30389-30397 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.9b08755 |
| Popis: | Catalytic processes are rather complex in which a large number of reaction pathways are possible, and identifying the preferred reaction pathway either from experiments or theoretical modeling is r... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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