Simulation of hydrogen trapping at defects in Pd

Gesari, S. B.; Pronsato, M.E.; Juan, Alfredo

doi:10.1016/j.ijhydene.2009.02.048

Cited by 15 publications

(5 citation statements)

References 43 publications

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“…Complementary tests were achieved applying the atom superposition and electron delocalization tight-binding (ASED-TB) scheme, which is a semiempirical method but has been successfully utilized in the study of different TM−C structures. − Details about this theory and the YAEHMOP package implementation to the graphene/Pd/H 2 system can be found in a previous work …”

Section: Computational Detailsmentioning

confidence: 99%

DFT Study of Hydrogen Adsorption on Palladium Decorated Graphene

et al. 2011

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The adsorption of several molecular and dissociative dihydrogen systems on a Pd-decorated graphene monolayer was studied using the density-functional theory. Our calculations show that the most favorable graphene-supported coordination structure is similar to the PdH 2 complex in vacuum, where the H-H bond is relaxed but not dissociated. We also computed overlap populations corresponding to bonds and atomic orbital interactions in order to study the evolution of the chemical bonding. During the decoration process with Pd, we detected a weakening of C-C bonds close to the adsorption site and the formation of strong C-Pd bonds, coming from interaction between C 2p z and Pd 5s, 5p z , and 4d z 2 orbitals. After H 2 molecule adsorption, the H-Pd bond is formed by the H 1s orbital overlap with the Pd 5s orbital, but this interaction became stronger during the atomic hydrogen adsorption. The objective of this work is to contribute to the understanding of the hydrogen uptake of Pd-doped graphene surfaces.

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Section: Computational Detailsmentioning

confidence: 99%

DFT Study of Hydrogen Adsorption on Palladium Decorated Graphene

et al. 2011

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“…The zirconium oxide could be indexed as ZrO 1,87 , with face centered cubic (FCC) structure and lattice parameter a 0 = 5.15 Å. It can also be verified that zirconium oxide, as the cerium oxide, is coherent with the palladium matrix.…”

Section: Resultsmentioning

confidence: 89%

“…Pd-H system has many engineering applications, such as fuel cells, filters and hydrogen separators; can also be used as hydrogen storage tanks and catalysts. Thus Pd alloys are so studied by science and engineering 1,2 . In addition, the palladium alloys are widely used to understand the interaction of hydrogen with the crystalline defects, precisely because of all these presented properties.…”

Section: Introductionmentioning

confidence: 99%

Influence of Nanoxides on Diffusivity and Solubility of Hydrogen in Pd-based alloys

et al. 2018

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The hydrogen interaction in palladium alloys with addition of Ce, Zr and Y was studied. These alloys are produced by arc-melting and then cold rolled into thin foils. Heat treatment at 800ºC for 24h in air atmosphere is applied to induce internal oxidation. Hydrogen permeation tests and TDS (Thermal Desorption Spectroscopy) are carried out to evaluate hydrogen interaction with three different microstructures which can be characterized by dislocations, substitutional atoms and nanoxides. For alloys argon annealed, Ce is the element that delays the most hydrogen diffusion, followed by Zr and Y. However alloys with yttrium nanoxides exhibit the highest solubility and the smallest diffusivity due to their small size, spherical shape and dispersion throughout the matrix. Analyzing TDS curves, it is shown that nanoxides are irreversible traps that improve hydrogen stored on palladium alloys. Dislocations and impurity atom on solid solution have little binding energy that detraps hydrogen at smaller temperatures.

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“…The DOS curve is a plot of the number of orbitals per unit volume and per unit Recently we have used the ASED-YAHeMOP methodology for the study of H-Fe interactions in BCC and FCC structures [23,[35][36][37]. We have also compared our ASED results with DFT calculations in Mg-Ni hydrides and multiple H-atoms interactions in Pd dislocations [38,39].…”

Section: Fcc Fe Clusters and Computational Methodsmentioning

confidence: 99%