The electronic structure of beta-phase palladium hydride

Zbasnik, J.; Mahnig, M.

doi:10.1007/bf01322255

Cited by 25 publications

(5 citation statements)

References 21 publications

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“…At this value of x, the d-band becomes totally occupied and falls below the Fermi level. The Fermi surface is then mostly of sp-character and the weight of intraband transitions at the Fermi level in the excitation spectrum is drastically reduced [36][37][38]. [25], [34], and [35], respectively.…”

Section: Resultsmentioning

confidence: 99%

Tuning the plasmon energy of palladium–hydrogen systems by varying the hydrogen concentration

Silkin

Muiño

Chernov

et al. 2012

J. Phys.: Condens. Matter

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Abstract. First principles calculations are performed to obtain the dielectric function and loss spectra of bulk PdH x . Hydrogen concentrations between x = 0 and x = 1 are considered. The calculated spectra are dominated by a broad peak that redshifts in energy with x. The obtained bulk dielectric function is employed to compute the loss spectra of PdH x spherical nanoparticles as a function of x. The dominant plasmon peak in the spherical nanoparticle is lowered in energy with respect to the bulk case. However, the dependence of the resonance energy on the hydrogen concentration is roughly similar to that in bulk.

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Section: Resultsmentioning

confidence: 99%

Tuning the plasmon energy of palladium–hydrogen systems by varying the hydrogen concentration

Silkin

Muiño

Chernov

et al. 2012

J. Phys.: Condens. Matter

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“…[28][29][30] Since Switendick's seminal work a number of experimental and theoretical studies have agreed that hydrogen fundamentally changes the band structure of bulk Pd. [31][32][33] Far fewer studies have been conducted on the influence of chemisorption of H on the electronic structure of Pd. Nevertheless, there is a general consensus that the surface potential of β-PdH in equilibrium with H 2(g) is positive with respect to the work function of Pd metal and that the work function of β-PdH in equilibrium with H 2(g) is increased significantly with respect to that of Pd metal and is a consequence of lowering of the Fermi level and a positively polarized hydrogen species adsorbed on the surface of β-PdH.…”

Section: Appendix C the Presence Of H Ads And H Ads + On The Surface mentioning

confidence: 99%

“…Nevertheless, there is a general consensus that the surface potential of β-PdH in equilibrium with H 2(g) is positive with respect to the work function of Pd metal and that the work function of β-PdH in equilibrium with H 2(g) is increased significantly with respect to that of Pd metal and is a consequence of lowering of the Fermi level and a positively polarized hydrogen species adsorbed on the surface of β-PdH. 25,29,[31][32][33][34]35 There is one other piece of evidence the H ads on Pd is positively charged. At 78 K and a hydrogen partial pressure that created a [H abs ]/[Pd] > 0.6, which is indicative of β-PdH, the surface potential is raised by approximately 1.3 V relative to that of Pd metal.…”

Section: Appendix C the Presence Of H Ads And H Ads + On The Surface mentioning

confidence: 99%

“…When palladium is immersed in a gaseous atmosphere of hydrogen or in an aprotic liquid saturated with a particular partial pressure of H 2(g) , H 2(g) will adsorb on the palladium's surface and dissociate into two atoms of hydrogen, [25][26][27][28][29][30] as is the case for any transition metal. 31 Some fraction of the hydrogen atoms on the surface of palladium are absorbed, diffusing into the subsurface layers and on into the bulk of the crystal and are denoted as H abs . Only that portion, x, which remains adsorbed on the surface forms the oxidizable specie (i.e., H ads ) and the reducible specie (i.e., H ads + ).…”

Section: Nernstian Behavior -Nernst Equation For Hydrogen Electrode Omentioning

confidence: 99%

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Palladium Hydride as a Reference Electrode in Aprotic Solutions

Patrick

Chakravarti

Devine

2015

J. Electrochem. Soc.

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The results of a variety of electrochemical tests indicate palladium hydride (β-PdH) functions as a thermodynamic reference electrode in three aprotic solutions containing H 2(g) and solvents of dichloromethane, dimethylsulfoxide, and acetonitrile. For enhanced electrical conductivity all solutions contained 0.2 M of an ionic liquid, 1-methyl-3-butyl imidazolium tetrafluoroborate. As is required of all thermodynamic reference electrodes (i) the potential of β-PdH was stable, (ii) its small amplitude anodic and cathodic polarization were reversible, and (iii) it exhibited Nernstian behavior assuming that the hydrogen cation activity is controlled by the concentration of adsorbed hydrogen, which is set by the partial pressure of H 2(g) . © The Author(s) 2015. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution 4.0 License (CC BY, http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited. [DOI: 10.1149/2.0421603jes] All rights reserved.Manuscript submitted October 30, 2015; revised manuscript received December 8, 2015. Published December 17, 2015 Palladium hydride (PdH) has long been used as a redox system for measurement of pH, and as a titration electrode in nonaqueous solvents.1 The present investigation of PdH as a reference electrode in aprotic solutions arose from an interest in applying electrochemical techniques to assess the corrosivity of crude oil. Specifically, the current study was an offshoot of our efforts to use cyclic voltammetry of platinum in crude oil as a means for identifying the presence and concentrations of redox active corrosive species, such as naphthenic acids, which contribute significantly to the corrosion of steels in crude oil.At present, TAN (Total Acid Number) is employed to estimate the corrosiveness of a crude oil. TAN is the number of mg of potassium hydroxide required to neutralize the acids present in a 1 g sample of crude.2 However, it has been known for some time that there is considerable scatter in plots of low and intermediate values of TAN versus crudes' corrosiveness.3,4 For this reason, we have investigated the possibility of employing electrochemical techniques to characterize the corrosivity of an unknown crude.There are two major obstacles preventing the use of electrochemical techniques to assess the corrosivity of crudes. The first is the high electrical resistivity of crude oil. In a separate study we have addressed the resistivity issue by a combination of the use of ultramicroelectrodes (UME) and the addition of a supporting electrolyte, which does not itself affect the solution's corrosivity. 5 Many virgin crude oils have electrical resistivities on the order of 1 × 10 8 ohm•cm, which, although it is a high value, is nevertheless sufficiently low to permit electrochemical testing by employing UMEs without the need for a supporting electrolyte. However, the main concern over a crude's corrosivity relates to co...

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“…Results from the ASW band structure calculations for the total DOS, N(0, and the partial hydrogen s DOS, nSN(E), for the model syst e m~ PdzoAgizHz (I), Pd22AgioH4 (3). H(1) and H(2) ~~m b b hydrogen atoms on two different octahedral sites, namely P& for H(1) and PdzAg4 for H(2)constants a and the DOS at the Fermi energy, As expected N(&) is decreasing with increasing n,[45][46][47], whereas the difference in N(&) for the model hydrides 1…”

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confidence: 71%

Magnetic susceptibility and proton Knight shift in Pd‐Ag and Pd‐(rare earth) solid solution alloy hydrides

Sinsel

Anton

Schmidt

et al. 1998

Ber Bunsenges Phys Chem

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The magnetic susceptibility χ and the 1H‐Knight shift KH for the ternary hydrides Pd0.6Ag0.4Hr (0.05 ≤ r ≤ 0.16), Pd0.7Ag0.3Hr (0.08 ≤ r ≤ 0.26), and Pd0.936(RE)0.064H0 REGd (0.04 ≤ r ≤ 0.47), Dy (0.06≤ r≤0.50), and Lu (0.02 ≤ r ≤ 0.59) are studied as a function of the hydrogen content using high resolution 1H‐NMR spectroscopy. Additionally, the temperature dependence of χ for the hydrogen free host alloys Pd0.936(RE)0.064 is measured using a SQUID magnetometer and the local f magnetic moments of Gd and Dy are determined. In all systems considered, χ is decreasing with increasing r and KH is negative and increasing with increasing r. The various contributions to χ and KH are discussed on the basis of augmented spherical wave (ASW) supercell band structure calculations.

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The electronic structure of beta-phase palladium hydride

Cited by 25 publications

References 21 publications

Tuning the plasmon energy of palladium–hydrogen systems by varying the hydrogen concentration

Tuning the plasmon energy of palladium–hydrogen systems by varying the hydrogen concentration

Palladium Hydride as a Reference Electrode in Aprotic Solutions

Magnetic susceptibility and proton Knight shift in Pd‐Ag and Pd‐(rare earth) solid solution alloy hydrides

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