DFT investigations for the catalytic reaction mechanism of methane combustion occurring on Pd(ii)/Al-MCM-41

文献情報

出版日 2018-09-20

DOI 10.1039/C8CP04178D

インパクトファクター 3.676

著者

Anis Gannouni, Carine Michel, Françoise Delbecq, Mongia Saïd Zina

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要旨

In this work, a theoretical analysis was carried out on the mechanism of methane combustion occurring on single site palladium oxide species [Pd]2+ supported on Al-MCM-41 silica. Single site Pd-oxo and PdO2-superoxo structures were used to represent the active centers. Activation energies for all the elementary steps involved in the oxidation of methane into formaldehyde are presented. The competition of methane/methanol substrates on active sites was examined. It was found that the formation of methanol via the reaction of methane with the superoxo species, formed via the adsorption of O2 on reduced Pd(II) centers, facilitates the production of the very active Pd-oxo catalytic sites.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.