Role of Quantum-size Effects on the Dehydrogenation of CH4 on 3d TMn Clusters: DFT Calculations Combined with Data Mining

In this work, we report a theoretical investigation of the role of quantum-size effects (QSE) on the dehydrogenation of methane (CH4) on 3d transition-metal clusters, TMn , where TM =...

Adsorption Behavior of an Adamantane Derivative on Metal Clusters – DFT Simulation Studies

Investigation of the adsorption properties of 3-(adamantan-1-yl)-4-phenyl-1-[(4-phenylpiperazin-yl)methyl]-1H-1,2,4-triazole-5(4H)-thione (APT) with metal clusters (mC: Ag, Au and Cu) are reported using DFT method. APT is found to form stable cluster with transition metal clusters of copper, silver and gold. The drug-cluster complexation energy is slightly more for the gold nanocluster-drug complex. Dipole moment of the drug-gold cluster is found to be higher than that of the other systems. SERS studies demonstrate improved Raman signals for multiple wavenumbers of all APT-metal cluster complexes. Different spectroscopic, chemical and electronic properties are also investigated.

On-surface preparation of coordinated lanthanide-transition-metal clusters

The study of lanthanide (Ln)-transition-metal (TM) heterometallic clusters which play key roles in various high-tech applications is a rapid growing field of research. Despite the achievement of numerous Ln-TM cluster compounds comprising one Ln atom, the synthesis of Ln-TM clusters containing multiple Ln atoms remains challenging. Here, we present the preparation and self-assembly of a series of Au-bridged heterometallic clusters containing multiple cerium (Ce) atoms via on-surface coordination. By employing different pyridine and nitrile ligands, the ordered coordination assemblies of clusters containing 2, 3 and 4 Ce atoms bridged by Au adatoms are achieved on Au(111) and Au(100), as revealed by scanning tunneling microscopy. Density functional theory calculations uncover the indispensable role of the bridging Au adatoms in constructing the multi-Ce-containing clusters by connecting the Ce atoms via unsupported Ce-Au bonds. These findings demonstrate on-surface coordination as an efficient strategy for preparation and organization of the multi-Ln-containing heterometallic clusters.

Octanuclear Cu(II) cluster-tungstosilicate composite as efficient electrocatalyst for oxygen evolution reaction at near-neutral pH

Transition metal clusters have been used for water oxidation with high catalytic efficiency. However, they are water soluble and often used homogeneously rather than heterogeneously. Herein, a water soluble octanuclear...

Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

Biomass-based renewable hydrocarbon fuel is a complex mix that contains many oxygenating substances, in particular phenolics, which leads to adverse consequences such as reduced engine energy performance and increased toxic gas emissions.

Soluble lanthanide-transition-metal clusters Ln36Co12 as effective molecular electrocatalysts for water oxidation

The stable 48-metal Ln36Co12 clusters show an effective water oxidation activity under weak acidic conditions because of the synergistic effect between lanthanide and transition metals in O–O bond formation.