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Methane Oxidation to Methanol without CO2 Emission: Catalysis by Atomic Negative Ions
TLDR
In this paper, the catalytic effect of the atomic Y-, Ru-, At-, In-, Pd-, Ag-, Pt-, and Os- ions was investigated theoretically using the atomic Au- ion as the benchmark for the selective partial oxidation of methane to methanol without CO2 emission.Abstract:
The catalytic activities of the atomic Y-, Ru-, At-, In-, Pd-, Ag-, Pt-, and Os- ions have been investigated theoretically using the atomic Au- ion as the benchmark for the selective partial oxidation of methane to methanol without CO2 emission. Dispersion-corrected density-functional theory has been used for the investigation. From the energy barrier calculations and the thermodynamics of the reactions, we conclude that the catalytic effect of the atomic Ag-, At-, Ru-, and Os- ions is higher than that of the atomic Au- ion catalysis of CH4 conversion to methanol. By controlling the temperature around 290K (Os-), 300K (Ag-), 310K (At-), 320K (Ru-) and 325K (Au-) methane can be completely oxidized to methanol without the emission of CO2. We conclude by recommending the investigation of the catalytic activities of combinations of the above negative ions for significant enhancement of the selective partial oxidation of methane to methanol.read more
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Journal ArticleDOI
Methane to Methanol Conversion Facilitated by Anionic Transition Metal Centers: The Case of Fe, Ni, Pd, and Pt.
Safaa Sader,Evangelos Miliordos +1 more
TL;DR: In this paper, a density functional theory and high-level ab initio electronic structure calculations are performed to study the mechanism of the partial oxidation of methane to methanol facilitated by the titled anionic transition metal atoms.
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