Plasma-Engineered Hydroxyl Defects in NiO: A DFT-Supported-Spectroscopic Analysis of Oxygen-Hole States and Implications for Water Oxidation
-like coordination, suppressing deep divacancy-derived in-gap states, and introducing shallow Ni-O-H-derived valence-band tails. EXAFS confirms that hydroxylation perturbs only the local environment while preserving the medium-range NiO lattice, and Ni L-edge spectroscopy shows a persistent but redistributed ligand-hole population. These complementary vacancy- and hydroxylation-driven pathways provide a plasma-controlled route to predefine electronic defect landscapes in NiO and to tune its activation toward OER-relevant NiOOH formation.
Authors
- Leopoldo Molina‐Luna (ORCID: https://orcid.org/0000-0002-9412-8093)
- Harol Moreno Fernández (ORCID: https://orcid.org/0000-0002-4362-9488)
- Thokozile A. Kathyola (ORCID: https://orcid.org/0000-0003-1752-7469)
- Mohammad Amirabbasi (ORCID: https://orcid.org/0000-0003-1457-8949)
- Jan P. Hofmann (ORCID: https://orcid.org/0000-0002-5765-1096)
- Esmaeil Adabifiroozjaei (ORCID: https://orcid.org/0000-0002-5095-2419)
- Alessia Trapletti (ORCID: https://orcid.org/0009-0006-1482-8134)
- Garlef Wartner (ORCID: https://orcid.org/0000-0001-8500-1261)
- Carlo Castellano (ORCID: https://orcid.org/0000-0002-7497-0670)
- Crizaldo Mempin (ORCID: https://orcid.org/0009-0001-6204-9622)
- Marc F. Tesh
Institutions
- University of Milan (IT)
- Diamond Light Source (GB)
- Technische Universität Darmstadt (DE)
- Max Planck Institute for Chemical Energy Conversion (DE)
- Dutch Institute for Fundamental Energy Research (NL)
Publication Details
- Journal
- Journal of the American Chemical Society
- Published
- 2026-04-03
- DOI
- https://doi.org/10.1021/jacs.6c00210
- Primary Topic
- Transition Metal Oxide Nanomaterials
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Diamond Light Source
- Deutsche Forschungsgemeinschaft
- Bundesministerium für Bildung und Forschung
- Linköpings Universitet