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Updated: Oct 3, 2025
![[DPEPhosbcpCu]PF6: A General and Broadly Applicable Copper-Based Photoredox Catalyst](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2FCDNSource%2Fteasers%2F59739.jpg&w=3840&q=50)
[DPEPhosbcpCu]PF6: A General and Broadly Applicable Copper-Based Photoredox Catalyst
Published on: May 21, 2019
Structure and Properties of Copper Pyrophosphate by First-Principle Calculations
Anna Majtyka-Piłat1, Marcin Wojtyniak2, Łukasz Laskowski3
1Institute of Materials Engineering, Faculty of Science and Technology, University of Silesia in Katowice, 75 Pułku Piechoty 1A, 41-500 Chorzow, Poland.
Abstract:
Investigated the structural, electronic, and magnetic properties of copper pyrophosphate dihydrate (CuPPD) by the first-principle calculations based on the density functional theory (DFT). Simulations were performed with the generalized gradient approximation (GGA) of the exchange-correlation functional (E) supplemented by an on-site Coulomb self-interaction (U-Hubbard term). It was confirmed that the GGA method did not provide a satisfactory result in predicting the electronic energy band gap width (E) of the CuPPD crystals. Simultaneously, we measured the E of CuPPD nanocrystal placed inside mesoporous silica using the ultraviolet-visible spectroscopy (UV-VIS) technique. The proposed Hubbard correction for Cu-3d and O-2p states at U = 4.64 eV reproduces the experimental value of E = 2.34 eV. The electronic properties presented in this study and the results of UV-VIS investigations likely identify the semiconductor character of CuPPD crystal, which raises the prospect of using it as a component determining functional properties of nanomaterials, including quantum dots.
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