Functionalization of zeolite-encapsulated Cu 5 clusters as visible-light photoactive sub-nanomaterials

2025/01/01 by Katarzyna M. Krupka, Lenard L. Carroll, María Pilar de Lara‐Castells · 1 voice · 1 citation
Materials Science · #Catalytic Processes in Materials Science #Copper-based nanomaterials and applications #Nanocluster Synthesis and Applications

paper · pdf · doi:10.1039/d4ra08633c

openalex publication_date 2025/01/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01

Abstract

While TiO 2 nanoparticles absorb in the UV of the solar spectrum, it is shown that zeolite-encapsulated Cu 5 –TiO 2 nanoparticles absorb in the visible region via direct photo-induced electron transfers and formation of charge-separated states.

Citations

• Projector augmented-wave method
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Effect of the damping function in dispersion corrected density functional theory
• From ultrasoft pseudopotentials to the projector augmented-wave method
• A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
• Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis
• Single-Atom Alloy Catalysis
• Filling metal–organic framework mesopores with TiO2 for CO2 photoreduction
• Support effects on conical intersections of Jahn–Teller fluxional metal clusters on the sub-nanoscale

Cited by

• Role of Anharmonicity and Bimetallic Intermixing in the IR and Raman Spectra of Cun_n and Pdn_nCu6−n_6-n Clusters (n<7n\lt 7). Ab Initio Benchmarking of DFT

Discussions

• 🧐 This paper shows that TiO2 nanoparticles filling the pores of a zeolite structure absorb in the visible region of the solar spectrum when decorated with pentamer copper clusters, featuring the phot [bsky, 7 points, 0 comments]

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