Performance of density functional theory for describing hetero‐metallic active‐site motifs for methane‐to‐methanol conversion in metal‐exchanged zeolites

Methane‐to‐methanol conversion (MMC) can be facilitated with high methanol selectivities by copper‐exchanged zeolites. There are however two open questions regarding the use of these zeolites to facilitate the MMC process. The first concerns the possibility of operating the three cycles in the stepw...

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Bibliographic Details
Published in:Journal of computational chemistry 2018-12, Vol.39 (32), p.2667-2678
Main Authors: Dandu, Naveen K., Adeyiga, Olajumoke, Panthi, Dipak, Bird, Shaina A., Odoh, Samuel O.
Format: Article
Language:English
Subjects:
Activation
Catalysis
Chemical reactions
Conversion
Copper
Copper converters
Copper oxides
Density functional theory
Exchanging
Iterative methods
Methane
Methanol
Nickel
Organic chemistry
Performance prediction
Transition metals
Zeolites
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