The effect of size, charge state and composition on the binding of propene to yttrium-doped gold clusters

Abstract

The catalytic activity of metal clusters can be easily tuned by their size, charge state, or the introduction of dopant atoms.

IR spectroscopic characterization of the co-adsorption of CO2 and H2 onto cationic Cun+ clusters

“…, intact and dissociated H 2 and CO 2 , CO 2 bound with its oxygen or in di-σ binding mode) were systematically generated using our in-house code. This code, successfully used in other combined experimental and theoretical work on activation reactions involving metal clusters, 55–58 systematically generates the initial cluster-adsorbate structures in different binding modes (see the ESI, † for the details). A publication detailing and benchmarking this software is forthcoming.…”

Multistep CO2 Activation and Dissociation Mechanisms on PdxPt4–x Clusters in the Gas Phase

“…For Pt 4 + CO 2 adducts, the two carbon–oxygen bonds are affected the most by the presence of the metal cluster; this means that the platinum atom modifies significantly the electronic population of the CO 2 . However, the MBOs give information about the bonds’ covalent character, but charge transfer, partial ionic characters, or noncovalent interactions can also contribute to the binding in these clusters. , Thus, we analyzed further the interactions using the EDA.…”

“…However, the MBOs give information about the bonds' covalent character, but charge transfer, partial ionic characters, or noncovalent interactions can also contribute to the binding in these clusters. 83,84 Thus, we analyzed further the interactions using the EDA. EDA.…”

The size-dependent influence of palladium doping on the structures of cationic gold clusters

“… 26 Similarly, calculations of MAu 5 + (M = Sc, Ti, Cr, and Fe) 27 and AgAu n −1 + ( n ≤ 18) 28 predict substitutional doping. Instead, for YAu n −1 + ( n ≤ 15) clusters there are significant rearrangements of Au n + upon doping, 29 just as for BeAu n −1 + ( n ≤ 9). 30 …”