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Research Papers: Alternative Energy Sources

A Simple Palladium Hydride Embedded Atom Method Potential for Hydrogen Energy Applications

[+] Author and Article Information
Iyad Hijazi, Yang Zhang, Robert Fuller

Weisberg Division of Engineering,
Marshall University,
Huntington, WV 25755

Contributed by the Advanced Energy Systems Division of ASME for publication in the JOURNAL OF ENERGY RESOURCES TECHNOLOGY. Manuscript received August 28, 2018; final manuscript received December 13, 2018; published online January 18, 2019. Assoc. Editor: Omid Askari.

J. Energy Resour. Technol 141(6), 061202 (Jan 18, 2019) (9 pages) Paper No: JERT-18-1670; doi: 10.1115/1.4042405 History: Received August 28, 2018; Revised December 13, 2018

When hydrogen is produced from a biomass or coal gasifier, it is necessary to purify it from syngas streams containing components such as CO, CO2, N2, CH4, and other products. Therefore, a challenge related to hydrogen purification is the development of hydrogen-selective membranes that can operate at elevated temperatures and pressures, provide high fluxes, long operational lifetime, and resistance to poisoning while still maintaining reasonable cost. Palladium-based membranes have been shown to be well suited for these types of high-temperature applications and have been widely utilized for hydrogen separation. Palladium's unique ability to absorb a large quantity of hydrogen can also be applied in various clean energy technologies, like hydrogen fuel cells. In this paper, a fully analytical interatomic embedded atom method (EAM) potential for the Pd-H system has been developed, that is easily extendable to ternary Palladium-based hydride systems, such as Pd-Cu-H and Pd-Ag-H. The new potential has fewer fitting parameters than previously developed EAM Pd-H potentials and is able to accurately predict the cohesive energy, lattice constant, bulk modulus, elastic constants, melting temperature, and the stable Pd-H structures in molecular dynamics (MD) simulations with various hydrogen concentrations. The EAM potential also well predicts the miscibility gap, the segregation of the palladium hydride system into dilute (α), and concentrated (β) phases.

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Figures

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Fig. 2

PdHx structure with hydrogen atomsat TE and OC positions

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Fig. 3

The cohesive energy for PdHx from the fitting calculations, Zhou et al. and DFT data

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Fig. 4

C44 for PdHx from the fitting calculations, Zhou et al. and DFT data

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Fig. 5

The bulk modulus for PdHx from the fitting calculations, Zhou et al. and DFT data

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Fig. 6

The C′ for PdHx from the fitting calculations, Zhou et al. and DFT data

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Fig. 7

C11 and C12 for PdHx from the fitting calculations

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Fig. 8

The Embedding Energy for H

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Fig. 9

The electron density for H

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Fig. 10

The Two-Body potential for HH and PdH

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Fig. 11

Cohesive energy for OC structures as a function of lattice constant

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Fig. 12

The cohesive energy for PdHx OC structures, obtained from MD simulations with the values from the fitting calculations, and DFT data.

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Fig. 13

Composition of PdHx cohesive energy with fitting calculation, Zhou et al., and DFT data for OC structure.

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Fig. 14

Cohesive energy for OC and TE structures as a function of H concentration

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Fig. 15

Composition of PdHx lattice constant with Simulation, Zhou et al., DFT, and experimental for OC structure.

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Fig. 16

Change of atomic configuration of PdH structure after MD analyzing from 500 K to 0 K for 100 ns followed by MS structure optimization: (a) TE structure before simulation and (b) OC structure after simulation.

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Fig. 17

Composition of PdHx C44 with fitting calculation, Zhou et al., and DFT for OC structure

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Fig. 18

Composition of PdHx C′ with fitting calculation, Zhou et al., and DFT for OC structure

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Fig. 19

Composition of PdHx bulk modulus with fitting calculation, Zhou et al., and DFT for OC structure

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Fig. 20

Gibbs free energy of mixing at 0 K.

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Fig. 21

Gibbs free energy of mixing at 500 K

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