Understanding the CH₄ Conversion over Metal Dimers from First Principles.

ABSTRACT: Inspired by the advantages of bi-atom catalysts and recent exciting progresses of nanozymes, by means of density functional theory (DFT) computations, we explored the potential of metal dimers embedded in phthalocyanine monolayers (M₂-Pc), which mimics the binuclear centers of methane monooxygenase, as catalysts for methane conversion using H₂O₂ as an oxidant. In total, 26 transition metal (from group IB to VIIIB) and four main group metal (M = Al, Ga, Sn and Bi) dimers were considered, and two methane conversion routes, namely *O-assisted and *OH-assisted mechanisms were systematically studied. The results show that methane conversion proceeds via an *OH-assisted mechanism on the Ti₂-Pc, Zr₂-Pc and Ta₂-Pc, a combination of

SUBMITTER: Meng H 

PROVIDER: S-EPMC9100024 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature