Novel Mechanistic Insights into Methane Activation over Fe and Cu Active Sites in Zeolites: A Comparative DFT Study Using Meta-GGA Functionals
Muhammad Haris Mahyuddin, Aleksandar Staykov, Adhitya Gandaryus Saputro, Mohammad Kemal Agusta, Hermawan Kresno Dipojono, Kazunari Yoshizawa
Abstract
Fe- and Cu-exchanged zeolites are known to oxidize methane directly to methanol at low temperature and have been intensively discussed in recent literature studies including theoretical works based...
Topics & Concepts
Density functional theoryHomolysisChemistryMethaneBond cleavageTransition stateComputational chemistryMethanolActive siteHybrid functionalCatalysisRadicalOrganic chemistryCatalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsMetal-Organic Frameworks: Synthesis and Applications