Hydrogen adsorption on palladium and palladium hydride at 1 bar

Johansson, Martin; Skúlason, Egill; Nielsen, Gunver; Murphy, S.; Nielsen, Rasmus Fjordbak; Chorkendorff, Ib

doi:10.1016/j.susc.2010.01.023

Cited by 165 publications

(106 citation statements)

References 74 publications

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“…For Al 7 cluster, the most stable adsorption mode of Hydrogen is adsorption of each Hydrogen atom bridging two Al atoms with Ms= 2 while adsorption of each Hydrogen atom in the hollow site (binding to three Al atoms) with Ms= 2 is only 0.09 eV less stable. Our results are in agreement with those reported in the literature[5,14,[18][19]. Another important feature of structures presented inFig.…”

supporting

confidence: 94%

Comparative hydrogen adsorption on the pure Al and mixed Al–Si nano clusters: A first principle DFT study

Arab

Habibzadeh

2015

Computational and Theoretical Chemistry

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supporting

confidence: 94%

Comparative hydrogen adsorption on the pure Al and mixed Al–Si nano clusters: A first principle DFT study

Arab

Habibzadeh

2015

Computational and Theoretical Chemistry

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“…Michalak et al (2012) ignore the difference between E ads;H and E ads;D . This and other reports (Bennett and Fuggle, 1982;Johansson et al, 2010) claim that the E ads;H values for β-PdH are smaller in magnitude than À20 kJ Á ðmol HÞ À 1 . In this study, we acknowledge that these parameters are likely to depend on composition and structure of the surface (Jewell and Davis, 2006), and consider them to be adjustable both in the model and in experimental conditions, spanning much of the range of reported values.…”

Section: Activation Energy Componentssupporting

confidence: 59%

Effects of surface thermodynamics on hydrogen isotope exchange kinetics in palladium: Particle and flow models

Salloum

James

Robinson

2015

Chemical Engineering Science

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A detailed surface reaction is incorporated into models of hydrogen isotope exchange in palladium. Surface hydride stability causes a large activation barrier and strong temperature dependence. The transition between solid-phase diffusion-and surface-limited reactions is delineated. The model identifies conditions for optimal performance of isotope exchange columns. a b s t r a c tPalladium is an important material for separation of hydrogen from other gases, separation of hydrogen isotopes, and for hydrogen storage. Its main advantages are its high selectivity and rapid, highly reversible uptake and release of hydrogen at near-ambient temperatures and pressures. Toward a more comprehensive understanding of its behavior, we present particle and continuum multiphysics mathematical models of the coupled reactive transport of hydrogen isotopes in the context of a single palladium sphere, and of flow in a packed palladium hydride bed. The models consider rates of chemical reactions and mass transport within a hydride bed, and incorporate a multistep reaction mechanism involving the metal bulk, metal surface, and gas phases. A unique feature in this formulation is that the chemical reaction model accounts for all absorption, adsorption, and diffusion activation energies. In particular, the adsorption energy is believed to depend strongly on the composition and atom-scale structure of the surface. We perform a parametric study to evaluate the effects of temperature, surface adsorption energy, and hydride particle radius on the isotope exchange kinetics. The models are useful in designing optimal hydride beds operating at various temperatures, with varied hydride particle size, and surface conditions.

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“…This may be due to the absorption of hydrogen into the bulk Pd film. Although the exact effect of the absorbed H in bulk Pd on the HER activity is largely unknown, Density Functional Thoery calculations predicted a lower H binding energy and desorption activation barrier on Pd hydride as compared to pure Pd [34]. According to this, one possible explanation is that during cathodic reaction, a current was generated due to the hydrogen discharge reaction (Volmer reaction, Eq.…”

Section: Electrocatalytic Activitymentioning

confidence: 99%

Electrodeposited Pd-Ni-Mo film as a cathode material for hydrogen evolution reaction

Tang

Xin

Zuo

et al. 2015

Electrochimica Acta

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Hydrogen adsorption on palladium and palladium hydride at 1 bar

Cited by 165 publications

References 74 publications

Comparative hydrogen adsorption on the pure Al and mixed Al–Si nano clusters: A first principle DFT study

Comparative hydrogen adsorption on the pure Al and mixed Al–Si nano clusters: A first principle DFT study

Effects of surface thermodynamics on hydrogen isotope exchange kinetics in palladium: Particle and flow models

Electrodeposited Pd-Ni-Mo film as a cathode material for hydrogen evolution reaction

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