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Abstract
Platinum Chini clusters of a general formula [Pt3(CO)6]n2- are formed by n stacked Pt3 units. They have fascinating electronic and optical properties that can be tuned with n. In the current manuscript, the electronic, photochemical, and charge transport properties of the platinum Chini clusters are studied with the Density Functional theory (PBE and CAM-B3LYP/6-31G(d, p) + LANL2DZ) as a function of their nuclearity n. Our theoretical predictions are followed by experimental proof of concept, in which synthesized Chini clusters are deposited as cocatalysts on TiO2 for photocatalytic hydrogen generation. We demonstrate that the smaller clusters (n = 4) are more effective than the larger ones (n = 7-8) and that the composites having lower Pt content perform better.
Supplementary materials
Title
Platinum carbonyl Chini clusters as catalysts for photocatalytic H2 generation
Description
Supplementary information file for platinum carbonyl Chini clusters as catalysts for photocatalytic H2 generation: Figure S1. Schematic representation of hole and electron reorganization energies for the Chini clusters.
Figure S2. Determined DFT geometries of the Chini clusters for n=3-8.
Figure S3. The UV-Vis absorption spectrum of [Pt3(CO)6]32-.
Figure S4. Visual representation of the orbitals among which the strongest transitions are observed for [Pt3(CO)6]32- in the UV-Vis spectrum.
Figure S5. Calculated binding energies (BE), enthalpies (ΔH), and Gibbs free energies (ΔG) for the adsorption of hydrogen species on Chini clusters.
Figure S6. The [Pt3(CO)6]42- cluster with the adsorbed H atom and the H2 molecule.
Figure S7. Experimental UV-Visible spectra of Chini clusters synthesised.
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