DFT investigation of active sites in metal-doped ferrierite zeolites for selective methane oxidation to methanol

Journal of Materials Chemistry A 2026 Open access

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Authors: Zirong Guan, Jiaming Miao, Wenfu Yan, Zexing Qu, Yi Li
DOI: 10.1039/d5ta10400a
Cited by: 0
References: 35

Abstract

DFT shows metal-dependent C–H activation in FER zeolites. Partial d-orbitals metals (Fe, Co, Ni) favor CPET while d 10 Cu + prefers HAT. Oxyl-radical [CuO] + and [Cu(µ-O)Ni] 2+ exhibit superior activity. This guides methane-to-methanol catalyst design.

Fields of Study & Subjects

Zeolite Catalysis and Synthesis Catalysis and Oxidation Reactions Catalytic Processes in Materials Science

Publication details

Journal / source
Journal of Materials Chemistry A
Volume
14
Issue
18
Pages
10668–10675
Publication date
1 January 2026
Language
EN