Search results for "Palladium"

Investigations into the Influence of Hydrogen and Defects on the Spectra of Lifetime of Positrons in Palladium

2001

Enhanced bistability by guest inclusion in Fe(ii) spin crossover porous coordination polymers

2012

Inclusion of thiourea guest molecules in the tridimensional spin crossover porous coordination polymers {[Fe(pyrazine)[M(CN)(4)]} (M = Pd, Pt) leads to novel clathrates exhibiting unprecedented large thermal hysteresis loops of ca. 60 K wide centered near room temperature.

Platinum( ) and palladium( ) complexes with electron-deficient -diethoxyphosphorylporphyrins: synthesis, structure and tuning of photophysical prope…

2019

The luminescence quenching by O and photodegradation of Pt( ) and Pd( ) phosphorylporphyrins are reported.

First Principles Modeling of Pd-doped (La,Sr)(Co,Fe)O3Complex Perovskites

2016

(La,Sr)(Co,Fe)O3 (LSCF) perovskites are well known promising materials for cathodes of solid oxide fuel cells. In order to reduce cathode operational temperature, doping on B-sublattice with different metals was suggested. Indeed, as it was shown recently experimentally, doping with low Pd content increases oxygen vacancy concentration which is one of factors controlling oxygen transport in fuel cells. In this Communication, we modeled this material using first principles DFT calculations combined with supercell model. The charge density redistribution, density of states, and local lattice distortion around palladium ions are analyzed and reduction of the vacancy formation energy confirmed.

Oxidation of magnesia-supported Pd-clusters leads to the ultimate limit of epitaxy with a catalytic function

2005

Oxide-supported transition-metal clusters and nanoparticles have attracted significant attention owing to their important role as components of model catalysts, sensors, solar cells and magnetic recording devices. For small clusters, functionality and structure are closely interrelated. However, knowledge of the structure of the bare cluster is insufficient as the interaction with the chemical environment might cause drastic structural changes. Here we show by ab initio simulations based on the density functional theory that the reaction with molecular oxygen transforms small, non-crystalline, magnesia-supported Pd-clusters to crystalline Pd(x)O(y) nano-oxide clusters that are in epitaxy wi…

Wavelength multiplexed hydrogen sensor based on palladium-coated fibre-taper and Bragg grating

2004

A novel configuration of a wavelength multiplexed hydrogen sensor based on a palladium-coated tapered fibre and a fibre Bragg grating is presented. This scheme allows cascading several sensors along a single fibre, which increases the capability of implementing multipoint sensor networks for volumetric detection. Moreover, in this configuration the light interacts twice with the palladium layer, thus enhancing the sensitivity of the sensor.

Structural and Kinetic DFT Characterization of Materials to Rationalize Catalytic Performance

2009

This review shortly discusses recent results obtained by the application of density functional theory for the calculations of the adsorption and diffusion properties of small molecules and their reactivity on heterogenous catalytic systems, in the ambit of the Nanocat project. Particular focus has been devoted to palladium catalysts, either in atomic or small cluster form. Some protocols have been tested to obtain efficient ways able to treat the electronic and geometric influence of supports like zeolites and carbon nanotubes on the catalytic properties of palladium. The hydroisomerization of cis-but-2-ene is discussed as model reaction on supported and unsupported Pd clusters. Some prelim…

(Ag)Pd-Fe3O4 Nanocomposites as Novel Catalysts for Methane Partial Oxidation at Low Temperature

2020

Nanostructured composite materials based on noble mono-(Pd) or bi-metallic (Ag/Pd) particles supported on mixed iron oxides (II/III) with bulk magnetite structure (Fe3O4) have been developed in order to assess their potential for heterogeneous catalysis applications in methane partial oxidation. Advancing the direct transformation of methane into value-added chemicals is consensually accepted as the key to ensuring sustainable development in the forthcoming future. On the one hand, nanosized Fe3O4 particles with spherical morphology were synthesized by an aqueous-based reflux method employing different Fe (II)/Fe (III) molar ratios (2 or 4) and reflux temperatures (80, 95 or 110 &deg

H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations

2020

Molecular dynamics simulations based on density functional theory were employed to investigate the fate of a hydrogen molecule shot with different kinetic energy toward a hydrogenated palladium cluster anchored on the vacant site of a defective graphene sheet. Hits resulting in H2 adsorption occur until the cluster is fully saturated. The influence of H content over Pd with respect to atomic hydrogen spillover onto graphene was investigated. Calculated energy barriers of ca. 1.6 eV for H-spillover suggest that the investigated Pd/graphene system is a good candidate for hydrogen storage.

[2,6-Bis(di-tert-butylphosphinomethyl)phenyl-κ3P,C1,P′](trifluoroacetato)palladium(II)

2010

The Pd(II) atom in the title compound, [Pd(C(2)F(3)O(2))(C(24)H(43)P(2))], adopts a distorted square-planar geometry with the P atoms in a trans arrangement, forming two five-membered chelate rings. Four intra-molecular C-H⋯O hydrogen bonds occur. The crystal packing reveals one weak inter-molecular C-H⋯O hydrogen bond, which self-assembles the mol-ecules into infinite chains parallel to the b axis.