Oxidation of carbon by gaseous metal oxide: A multi-path mechanism study
| Autor: | Quan Zhang, Minhua Zhang, Tomasz Wiltowski |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Reaction mechanism
Materials science Graphene Oxide chemistry.chemical_element 02 engineering and technology General Chemistry Activation energy 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences law.invention chemistry.chemical_compound Adsorption chemistry Chemical engineering law Cluster (physics) General Materials Science Density functional theory 0210 nano-technology Carbon |
| Zdroj: | Carbon. 139:258-270 |
| ISSN: | 0008-6223 |
| DOI: | 10.1016/j.carbon.2018.06.067 |
| Popis: | The adsorption of a gaseous (MoO3)3 cluster on a graphene ribbon and subsequent generation of COx was studied by density functional theory (DFT) method and compared with experimental results. The (MoO3)n -graphene complexes show interesting magnetic properties and potentials for nanodevices. A comprehensive analysis of plausible reaction mechanisms of CO and CO2 generation was conducted. Multiple routes to CO and CO2 formation were identified. The (MoO3)3 cluster shows negative catalytic effect for CO formation but does not increase the energy barrier for CO2 formation. CO2 is the primary product of the gaseous MoO3-carbon reaction. Mechanism of the homogenous MoO3 - CO reaction was studied and showed relatively low energy barriers. The DFT result accounts for key experimental observations of activation energy and product selectivity. The combined theoretical and experimental approach contributes to the understanding of the mechanism of reactions between carbon and metal oxide clusters. |
| Databáze: | OpenAIRE |
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