Dataset for: Balanced impurity and interfacial effects in La-loaded ZrS2/CoxNiyO(OH)z create key characteristics for photocatalytic water splitting in DFT simulation

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

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Authors: Joran Celis, Aku Lempelto, Wei Cao
DOI: 10.5281/zenodo.18846701
Cited by: 0

Abstract

Contains the optimised structures obtained in the making of the manuscript: "Balanced impurity and interfacial effects in La-loaded ZrS2/CoxNiyO(OH)z create key characteristics for photocatalytic water splitting in DFT simulation". All structures are provided in the POSCAR format used by the VASP software package. See the included README file for details.

Fields of Study & Subjects

Advanced Photocatalysis Techniques 2D Materials and Applications TiO2 Photocatalysis and Solar Cells

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
2 March 2026
Language
EN
Document type
Dataset