Reaction Mechanism of Anthraquinone Hydrogenation over Pd Based Monometallic and Bimetallic Catalyst

In this work, the reaction mechanism of 2-ethylanthraquinone (eAQ) and Tetrahydro-2-ethyl anthraquinone (H 4 eAQ) hydrogenation over Pd and Pd-M bimetallic catalysts (M = Ni and Cu) was first investigated by density functional theory (DFT) using VASP software. The simulation results showed that the...

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Bibliographic Details
Published in:Catalysis letters 2022-04, Vol.152 (4), p.1050-1063
Main Authors: Guo, Yanyan, Dong, Yichun, Li, Chuanrun, Lei, Zhigang
Format: Article
Language:English
Subjects:
Activation energy
Analysis
Anthraquinones
Benzene
Bimetals
Carbonyls
Catalysis
Catalysts
Chemistry
Chemistry and Materials Science
Density functional theory
Density functionals
Hydrogen
Hydrogen atoms
Hydrogenation
Industrial Chemistry/Chemical Engineering
Organometallic Chemistry
Oxygen atoms
Palladium
Palladium catalysts
Physical Chemistry
Reaction mechanisms
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Summary:In this work, the reaction mechanism of 2-ethylanthraquinone (eAQ) and Tetrahydro-2-ethyl anthraquinone (H 4 eAQ) hydrogenation over Pd and Pd-M bimetallic catalysts (M = Ni and Cu) was first investigated by density functional theory (DFT) using VASP software. The simulation results showed that the reaction mechanism of eAQ and H 4 eAQ over different catalysts is similar. The three benzene rings of eAQ or H 4 eAQ are on bridge sites over the surface of Pd(111) or PdM(111). Dihydrogen is preferentially adsorbed on the top site of a Pd atom in Pd-eAQ or Pd-H 4 eAQ model, and then the hydrogen atoms dissociated from dihydrogen are located at two neighboring threefold hollow fcc positions. The two carbonyl oxygen atoms of eAQ and H 4 eAQ successively react with the hydrogen atoms on the surface of Pd(111) or PdM to produce anthrahydroquinone (eAQ) and tetrahydroanthrahydroquinone (H 4 eAQ), respectively. Moreover, the simulation results showed that the reaction activation energy for the hydrogenation of H 4 eAQ and eAQ over Pd-Ni bimetallic catalyst is lower than those over other catalysts, which is attributed to the better synergy of Pd and Ni on the surface of Pd-Ni bimetallic catalyst. The reaction activation energy of the hydrogenation of H 4 eAQ is lower than that of the hydrogenation of eAQ. Graphic Abstract
ISSN:1011-372X
1572-879X
DOI:10.1007/s10562-021-03692-8