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Updated: Jul 9, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Non-Oxidative Coupling of Methane: Interplay of Catalyst Interface and Gas Phase Mechanisms

Seraphine B X Y Zhang1, Christophe Copéret2

  • 1Department Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 1-5, CH-8093 Zurich. zhangs@ethz.ch.

Chimia
|December 4, 2023
PubMed

Keywords:
Carbon diffusionMars-van Krevelen mechanismMetal carbidesMethane coupling

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