Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning

Performance of Metal-Catalyzed Hydrodebromination of Dibromomethane Analyzed by Descriptors Derived from Statistical Learning

The catalyzed semihydrogenation of dibromomethane (CH2Br2) to methyl bromide (CH3Br) is a key step in the bromine-mediated upgradation of methane. This study presents a cutting-edge strategy combining density functional theory (DFT), catalytic tests complemented with the extensive characterization o...

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Hauptverfasser: Saadun, A. J, Pablo-García, S, Paunović, V, Li, Q, Sabadell-Rendón, A, Kleemann, K, Krumeich, F, López, N, Pérez-Ramírez, J
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Sprache:eng
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Zusammenfassung:The catalyzed semihydrogenation of dibromomethane (CH2Br2) to methyl bromide (CH3Br) is a key step in the bromine-mediated upgradation of methane. This study presents a cutting-edge strategy combining density functional theory (DFT), catalytic tests complemented with the extensive characterization of a wide range of metal catalysts (Fe, Co, Ni, Cu, Ru, Rh, Ag, Ir, and Pt), and statistical tools for a computer-assisted investigation of this reaction. The steady-state catalytic tests identified four classes of materials comprising (i) poorly active (