Numerical modeling of thermal desorption mass spectroscopy (TDS) for the study of hydrogen diffusion and trapping interactions in metals

Caitlin Hurley, Frantz Martin, Loïc Marchetti, Jacques Chêne, Christine Blanc, Eric Andrieu

Research output: Contribution to journalArticleScientificpeer-review

34 Citations (Scopus)

Abstract

Deriving the kinetic reaction constants associated with hydrogen diffusion and trapping in metals from thermal desorption mass spectroscopy (TDS) spectra proves to be complicated and the existing analysis methods are subject to debate. This article will provide a brief background of several commonly employed analysis techniques and discuss the necessity of a more complex and rigorous analysis method for the determination of the kinetic constants associated with hydrogen trapping interactions. Furthermore, a numerical simulation method will be proposed using the McNabb & Foster equations to fit experimental TDS spectra in order to derive both diffusion and trapping/detrapping parameters, including the respective pre-exponential constants and activation energies associated with these interactions in metals.
Original languageEnglish
Pages (from-to)3402-3414
Number of pages13
JournalInternational Journal of Hydrogen Energy
Volume40
Issue number8
DOIs
Publication statusPublished - 2015
MoE publication typeA1 Journal article-refereed

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Thermal desorption
mass spectroscopy
desorption
trapping
Spectroscopy
Hydrogen
Kinetics
hydrogen
Metals
metals
Rate constants
Activation energy
interactions
Computer simulation
reaction kinetics
activation energy
kinetics
simulation
energy

Cite this

Hurley, Caitlin ; Martin, Frantz ; Marchetti, Loïc ; Chêne, Jacques ; Blanc, Christine ; Andrieu, Eric. / Numerical modeling of thermal desorption mass spectroscopy (TDS) for the study of hydrogen diffusion and trapping interactions in metals. In: International Journal of Hydrogen Energy. 2015 ; Vol. 40, No. 8. pp. 3402-3414.
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Numerical modeling of thermal desorption mass spectroscopy (TDS) for the study of hydrogen diffusion and trapping interactions in metals. / Hurley, Caitlin; Martin, Frantz; Marchetti, Loïc ; Chêne, Jacques; Blanc, Christine; Andrieu, Eric.

In: International Journal of Hydrogen Energy, Vol. 40, No. 8, 2015, p. 3402-3414.

Research output: Contribution to journalArticleScientificpeer-review

TY - JOUR

T1 - Numerical modeling of thermal desorption mass spectroscopy (TDS) for the study of hydrogen diffusion and trapping interactions in metals

AU - Hurley, Caitlin

AU - Martin, Frantz

AU - Marchetti, Loïc

AU - Chêne, Jacques

AU - Blanc, Christine

AU - Andrieu, Eric

PY - 2015

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AB - Deriving the kinetic reaction constants associated with hydrogen diffusion and trapping in metals from thermal desorption mass spectroscopy (TDS) spectra proves to be complicated and the existing analysis methods are subject to debate. This article will provide a brief background of several commonly employed analysis techniques and discuss the necessity of a more complex and rigorous analysis method for the determination of the kinetic constants associated with hydrogen trapping interactions. Furthermore, a numerical simulation method will be proposed using the McNabb & Foster equations to fit experimental TDS spectra in order to derive both diffusion and trapping/detrapping parameters, including the respective pre-exponential constants and activation energies associated with these interactions in metals.

U2 - 10.1016/j.ijhydene.2015.01.001

DO - 10.1016/j.ijhydene.2015.01.001

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JF - International Journal of Hydrogen Energy

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