"Ma, Li" - Selaus tekijän mukaan TUNICRIS-julkaisut
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Catalytic Activity of AuCu Clusters on MgO(100): Effect of Alloy Composition for CO Oxidation
(25.05.2017)
article<p>Density functional simulations have been performed for Au<sub>7</sub>Cu<sub>23</sub> and Au<sub>23</sub>Cu<sub>7</sub> clusters on MgO(100) supports to probe their ... -
CO Oxidation on the Au15Cu15 Cluster and the Role of Vacancies in the MgO(100) Support
(02.11.2016)
articleA comprehensive theoretical study of a Au15Cu15 cluster on MgO(100) supports and its catalytic activity for CO oxidation has been performed based on the density functional theory and microkinetic modeling. Molecular ... -
Varying oxygen coverage on Cu55 and its effect on CO oxidation
(2019)
articleAdsorption of molecular oxygen on a Cu55 cluster and the resulting oxidation effects have been investigated by spin-polarized density functional theory (DFT). The optimal structure for each Cu55O2N (N = 1-20) complex has ...
