Molecular insight into the role of zeolite lattice constraints on methane activation over the Cu–O–Cu active site
Muhammad Haris Mahyuddin, Adhitya Gandaryus Saputro, Reza Pamungkas Putra Sukanli, Fadjar Fathurrahman, Jenny Rizkiana, Ahmad Nuruddin, Hermawan Kresno Dipojono
Abstract
The zeolite ring structure constrains the Cu–μO–Cu geometry and determines how the Cu–μO–Cu bonds weaken to allow a μO–H bond to form during the H–CH 3 bond cleavage. The weaker the Cu–μO–Cu bonds, the stronger the μO–H bond.
Topics & Concepts
ZeoliteCatalysisChemistryDensity functional theoryActive siteReactivity (psychology)AdsorptionCopperMethaneCrystallographyAtom (system on chip)Bond lengthComputational chemistryPhysical chemistryCrystal structureOrganic chemistryComputer scienceAlternative medicineMedicineEmbedded systemPathologyCatalytic Processes in Materials ScienceMetal-Organic Frameworks: Synthesis and ApplicationsZeolite Catalysis and Synthesis