1. Effect of Stabilizing Ligand on the Catalytic Properties of Copper Sulfide Nanoclusters in CO Oxidation.
- Author
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Bandurist, P. S. and Pichugina, D. A.
- Subjects
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COPPER sulfide , *CHEMICAL models , *ACTIVATION energy , *LIGANDS (Chemistry) , *CATALYSIS - Abstract
Quantum chemical modeling of CO oxidation on the Cu12S6(PH3)8 and Cu12S6 clusters was performed in order to establish the general tendencies in the process on metal nanoclusters stabilized by ligands and to find out if the presence of a phosphine ligand is needed in the active site. The Langmuir–Hinshelwood mechanism was studied, which involves sequential oxidation of two CO molecules with oxygen. The calculated activation energies on Cu12S6(PH3)8 are lower than on Cu12S6 for all oxidation stages; therefore, the PH3 ligands have a positive effect on the catalytic properties of the copper sulfide cluster in the CO oxidation. A linear correlation was found between the energy of CO adsorption on various copper sulfide clusters and the activation energy of the oxidation stage: the lowest activation energy is observed for the cluster with a CO adsorption energy of 36 kJ/mol. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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