Hydrogen diffusion in bulk MgB2

Yongli Wang; Kyle Michel; C. Wolverton

doi:10.1016/j.scriptamat.2016.02.020

Hydrogen diffusion in bulk MgB₂

Yongli Wang^*, Kyle Michel, C. Wolverton

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

The diffusion of hydrogen in MgB₂ is crucial to the kinetics of rehydrogenation of Mg(BH₄)₂. We report a comprehensive combination of first-principles calculations and Kinetic Monte Carlo Simulations to examine the energetics of diffusion of hydrogen atoms through bulk MgB₂. From these calculations we find that diffusion is fast for the neutral interstitial hydrogen defect and that the overall migration barrier for hydrogen diffusion in MgB₂ is 0.22 eV, showing that rapid diffusion of hydrogen is possible even at moderate temperatures. The interstitial hydrogen defect formation energy is around 0.8 eV at 0 K, indicating a low hydrogen solubility at moderate temperatures.

Original language	English (US)
Pages (from-to)	86-91
Number of pages	6
Journal	Scripta Materialia
Volume	117
DOIs	https://doi.org/10.1016/j.scriptamat.2016.02.020
State	Published - May 1 2016

Keywords

Atomic diffusion
Hydrogen storage
Mg(BH) kinetics

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys

Access to Document

10.1016/j.scriptamat.2016.02.020

Cite this

@article{23e095240627499890b9fab44b15e429,

title = "Hydrogen diffusion in bulk MgB2",

abstract = "The diffusion of hydrogen in MgB2 is crucial to the kinetics of rehydrogenation of Mg(BH4)2. We report a comprehensive combination of first-principles calculations and Kinetic Monte Carlo Simulations to examine the energetics of diffusion of hydrogen atoms through bulk MgB2. From these calculations we find that diffusion is fast for the neutral interstitial hydrogen defect and that the overall migration barrier for hydrogen diffusion in MgB2 is 0.22 eV, showing that rapid diffusion of hydrogen is possible even at moderate temperatures. The interstitial hydrogen defect formation energy is around 0.8 eV at 0 K, indicating a low hydrogen solubility at moderate temperatures.",

keywords = "Atomic diffusion, Hydrogen storage, Mg(BH) kinetics",

author = "Yongli Wang and Kyle Michel and C. Wolverton",

note = "Funding Information: Y.W. and C.W. gratefully acknowledge financial support from the US Department of Energy under Grant No. DE-FC36-08GO18136 . K.M. gratefully acknowledges financial support from the US DOE under grant No. DE-FG02-07ER46433 . This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 . Publisher Copyright: {\textcopyright} 2016 Elsevier Ltd. All rights reserved.",

year = "2016",

month = may,

day = "1",

doi = "10.1016/j.scriptamat.2016.02.020",

language = "English (US)",

volume = "117",

pages = "86--91",

journal = "Scripta Materialia",

issn = "1359-6462",

publisher = "Elsevier Limited",

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TY - JOUR

T1 - Hydrogen diffusion in bulk MgB2

AU - Wang, Yongli

AU - Michel, Kyle

AU - Wolverton, C.

N1 - Funding Information: Y.W. and C.W. gratefully acknowledge financial support from the US Department of Energy under Grant No. DE-FC36-08GO18136 . K.M. gratefully acknowledges financial support from the US DOE under grant No. DE-FG02-07ER46433 . This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 . Publisher Copyright: © 2016 Elsevier Ltd. All rights reserved.

PY - 2016/5/1

Y1 - 2016/5/1

N2 - The diffusion of hydrogen in MgB2 is crucial to the kinetics of rehydrogenation of Mg(BH4)2. We report a comprehensive combination of first-principles calculations and Kinetic Monte Carlo Simulations to examine the energetics of diffusion of hydrogen atoms through bulk MgB2. From these calculations we find that diffusion is fast for the neutral interstitial hydrogen defect and that the overall migration barrier for hydrogen diffusion in MgB2 is 0.22 eV, showing that rapid diffusion of hydrogen is possible even at moderate temperatures. The interstitial hydrogen defect formation energy is around 0.8 eV at 0 K, indicating a low hydrogen solubility at moderate temperatures.

AB - The diffusion of hydrogen in MgB2 is crucial to the kinetics of rehydrogenation of Mg(BH4)2. We report a comprehensive combination of first-principles calculations and Kinetic Monte Carlo Simulations to examine the energetics of diffusion of hydrogen atoms through bulk MgB2. From these calculations we find that diffusion is fast for the neutral interstitial hydrogen defect and that the overall migration barrier for hydrogen diffusion in MgB2 is 0.22 eV, showing that rapid diffusion of hydrogen is possible even at moderate temperatures. The interstitial hydrogen defect formation energy is around 0.8 eV at 0 K, indicating a low hydrogen solubility at moderate temperatures.

KW - Atomic diffusion

KW - Hydrogen storage

KW - Mg(BH) kinetics

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DO - 10.1016/j.scriptamat.2016.02.020

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VL - 117

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EP - 91

JO - Scripta Materialia

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