PdBr2
Palladium(II) bromide · Palladium dibromide
Palladium(II) bromide is a stable, semiconducting palladium halide widely employed as a catalyst in various chemical synthesis applications.
About Palladium(II) bromide
Palladium(II) bromide is a thermodynamically stable halide compound that serves as a critical component within the family of platinum-group metal catalysts. Its semiconducting electronic nature makes it a subject of significant interest for researchers looking to tune catalytic activity through electronic structure modulation.
Due to its high structural diversity, this compound is frequently utilized in industrial chemical transformations. It acts as a foundational material for developing complex palladium-based catalysts that facilitate essential cross-coupling reactions and other synthetic pathways in modern chemistry.
Key Properties
Cross-validated computational properties for Palladium(II) bromide, 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 PdBr2. 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 PdBr2, 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. |
|---|---|---|---|---|---|
| — | — | 1.10 | 0.0000 | -0.553 | — |
| C2/c (No. 15) | monoclinic | 0.98 | 0.0000 | -3.513 | 5.01 |
| C2/c (No. 15) | monoclinic | 0.59 | 0.0000 | -0.297 | — |
| — | — | 1.09 | 0.0204 | -0.533 | — |
| — | — | 0.82 | 0.0213 | -0.532 | — |
| — | — | 0.59 | 0.0286 | -0.524 | — |
| — | — | 0.69 | 0.0394 | -0.513 | — |
| — | — | 0.37 | 0.0412 | -0.512 | — |
| — | — | 0.28 | 0.0533 | -0.500 | — |
| — | — | 0.00 | 0.0540 | -0.499 | — |
| — | — | 0.28 | 0.0688 | -0.484 | — |
| — | — | 0.00 | 0.1468 | -0.406 | — |
Applications
Where Palladium(II) bromide is used.
Frequently Asked Questions
Common questions about Palladium(II) bromide, answered from cross-validated data.
What is PdBr2?
Palladium(II) bromide is a stable, semiconducting palladium halide widely employed as a catalyst in various chemical synthesis applications.
What is PdBr2 used for?
What is the band gap of PdBr2?
Is PdBr2 a metal, semiconductor, or insulator?
Is PdBr2 thermodynamically stable?
What is the crystal structure of PdBr2?
What is the density of PdBr2?
How many polymorphs of PdBr2 are known?
What elements does PdBr2 contain?
Where does the data for PdBr2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike the metallic or intermetallic phases found in its class, such as BaPd or LaRh, palladium(II) bromide functions as a halide-based catalyst. While many platinum-group alloy members are characterized by their metallic bonding, this compound occupies a distinct niche as a semiconducting salt, offering different reactivity profiles compared to the more traditional alloy structures like GeRu or IrSe2.
Related Compounds
Other Platinum-Group Alloy 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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