Palladium-atom catalyzed formic acid decomposition and the switch of reaction mechanism with temperature.
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Summary
The simplest model, wherein one Pd atom is used as the FAD catalyst, is considered, and it is found that the performance of the double hybrid mPW2PLYP functional is the best, followed by the B3LYP, B3PW91, N12SX, M11, and B2 PLYP functionals.
- Type
- article
- Published
- 2016-04-13
- Cited by
- 29
- References
- 75
- OpenAlex
- https://openalex.org/W27005983
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:34742790
Keywords
Nuclear engineering, Scale (ratio), Environmental science, Irradiation, Resolution (logic)
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Cited by
- Boron Nitride‐supported Sub‐nanometer Pd6 Clusters for Formic Acid Decomposition: A DFT Study
- Size-dependent catalytic activity over carbon-supported palladium nanoparticles in dehydrogenation of formic acid
- In-situ construction of novel silver nanoparticle decorated polymeric spheres as highly active and stable catalysts for reduction of methylene blue dye
- Vapor Phase Catalytic Transfer Hydrogenation (CTH) of Levulinic Acid to γ-Valerolactone Over Copper Supported Catalysts Using Formic Acid as Hydrogen Source
- Single Pd atom and Pd dimer embedded graphene catalyzed formic acid dehydrogenation: A first-principles study
- Enhanced hydrogen selectivity from catalytic decomposition of formic acid over FeZnIr nanocatalyst at room temperature
- Improving selectivity to dinitrogen using Palladium-Indium coated on activated carbon fibers: Preparation, characterization and application in water-phase nitrate reduction using formic acid as an alternative reductant source
- New Approaches Toward the Hydrogen Production From Formic Acid Dehydrogenation Over Pd-Based Heterogeneous Catalysts
- Theoretical study of the stability and NMR spectroscopic properties of vanadium(V) complexes
- Purificación de agua: Eliminación de nitratos, nitritos y compuestos orgánicos utilizando catalizadores en polvo y estructurados
- Substantially Enhanced Power Output and Durability of Direct Formic Acid Fuel Cells at Elevated Temperatures
- Functionalized biochars as supports for Pd/C catalysts for efficient hydrogen production from formic acid
- On the structure sensitivity of and CO coverage effects on formic acid decomposition on Pd surfaces
- Inhibit the formation of toxic methylphenolic by-products in photo-decomposition of formaldehyde–toluene/xylene mixtures by Pd cocatalyst on TiO2
- AuPd bimetallic nanoparticles supported on reduced graphene oxide nanosheets as catalysts for hydrogen generation from formic acid under ambient temperature
- Density functional study on formic acid decomposition on Pd(111) surface: a revisit and comparison with other density functional methods
- Catalytic decomposition of formic acid in a fixed bed reactor – an experimental and modelling study
- Carbon-Doping as Efficient Strategy for Improving Photocatalytic Activity of Polysilicon Supported Pd in Hydrogen Evolution from Formic Acid
- Boron nitride nanosheets supported highly homogeneous bimetallic AuPd alloy nanoparticles catalyst for hydrogen production from formic acid
- Hydrogen Evolution from Additive-Free Formic Acid Dehydrogenation Using Weakly Basic Resin-Supported Pd Catalyst
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