NiMoO4
nickel molybdate
Nickel molybdate is a thermodynamically stable, metallic oxide used primarily as a catalyst for oxygen-evolution reactions in electrochemical systems.
About nickel molybdate
Nickel molybdate is a thermodynamically stable oxide that functions as a metallic catalyst within the oxygen-evolution reaction class. Its robust structural integrity and electronic properties make it a subject of significant interest for electrochemical energy conversion processes.
Researchers value this compound for its consistent performance and structural versatility, as evidenced by its presence in multiple crystallographic databases. It serves as a key material for developing efficient electrodes in water-splitting technologies.
Key Properties
Cross-validated computational properties for nickel molybdate, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NiMoO4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for NiMoO4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 3.11 | 0.0000 | -1.933 | — |
| C2/m (No. 12) | monoclinic | 0.91 | 0.0000 | -1.713 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -7.817 | 5.00 |
| P2/c (No. 13) | monoclinic | 0.15 | 0.0002 | -1.713 | — |
| P2/c (No. 13) | monoclinic | 0.00 | 0.0074 | -7.809 | 5.79 |
| — | — | 3.14 | 0.0151 | -1.918 | — |
| — | — | 2.23 | 0.0266 | -1.906 | — |
| — | — | 2.25 | 0.0304 | -1.903 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 5.32 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.72 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.46 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.88 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NiMoO4.
Applications
Where nickel molybdate is used.
Patent Landscape
2 patents reference NiMoO4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 11767601 | NiMoO4 nanoflowers on nickel foam as electrocatalysts for water oxidation | — | — |
| 12139798 | Electrocatalyst with a NiMoO4 layer with nanoflower morphology | — | — |
Frequently Asked Questions
Common questions about nickel molybdate, answered from cross-validated data.
What is NiMoO4?
Nickel molybdate is a thermodynamically stable, metallic oxide used primarily as a catalyst for oxygen-evolution reactions in electrochemical systems.
What is NiMoO4 used for?
What is the band gap of NiMoO4?
Is NiMoO4 a metal, semiconductor, or insulator?
Is NiMoO4 thermodynamically stable?
What is the crystal structure of NiMoO4?
How many polymorphs of NiMoO4 are known?
How is NiMoO4 synthesized?
What elements does NiMoO4 contain?
Where does the data for NiMoO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxygen-evolution catalysts, NiMoO4 distinguishes itself from conventional binary oxides like NiO by incorporating molybdenum to tune its electronic environment. While layered oxides such as LiCoO2 and LaNiO3 are frequently utilized for their intercalation properties, NiMoO4 provides a unique metallic framework that facilitates charge transfer, offering a distinct alternative to the perovskite-structured members of this class.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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