Density Functional Theory Simulations of Skaergaardite (CuPd) with a Self-Consistent Hubbard U-Correction

Chemistry, Journal Year: 2025, Volume and Issue: 7(2), P. 56 - 56

Published: April 2, 2025

The electronic and phonon bands of Skaergaardite are investigated using density functional theory (DFT) as implemented in Quantum ESPRESSO. is a copper palladium mineral (CuPd) found the Skaergaard intrusion with CsCl-type (B2) structure. Due to its porous structure, it presents large surface area available for interactions, which makes promising catalyst. PBE-GGA Hubbard-like localized term (DFT+U) combined ultrasoft norm-conserving pseudopotentials, conventional approach dense Monkhorst–Pack grid k-points 12 × applied. valence mainly constituted by 3d orbitals Cu 4d Pd pseudo-gap can be recognized. With respect DFT, DFT+U causes general downward shift band. acoustic optical branches separated few cm−1 gap at about 150 show state curve typical ordered materials. These results highlight reliability studying bimetallic systems scarce experimental benchmarks, offering insights into behavior potential applications material science such reduction reactions hydrogen storage.

Language: Английский

Ferromagnetic Ni3+ center and built-in electric fields enable lattice oxygen activation for efficient electrocatalytic oxygen evolution

Applied Surface Science, Journal Year: 2025, Volume and Issue: 706, P. 163577 - 163577

Published: May 20, 2025

Language: Английский