Dynamic evolution of the active center driven by hemilabile coordination in Cu/CeO₂ single-atom catalyst.

ABSTRACT: Hemilability is an important concept in homogeneous catalysis where both the reactant activation and the product formation can occur simultaneously through a reversible opening and closing of the metal-ligand coordination sphere. However, this effect has rarely been discussed in heterogeneous catalysis. Here, by employing a theoretical study on CO oxidation over substituted Cu₁/CeO₂ single atom catalysts, we show that dynamic evolution of metal-support coordination can significantly change the electronic structure of the active center. The evolution of the active center is shown to either strengthen or weaken the metal-adsorbate bonding as the reaction proceeds from reactants, through intermediates, to products. As a result, the activity of the catalyst can be increas

SUBMITTER: Chen Z 

PROVIDER: S-EPMC10154346 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature