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Title: Elucidating the mechanism of MgB 2 initial hydrogenation via a combined experimental–theoretical study

The initial hydrogenation of MgB 2occursviaa multi-step process, which can result in the direct production of [BH 4] -complexes.
Authors:
ORCiD logo [1] ;  [2] ; ORCiD logo [1] ;  [2] ;  [1] ;  [1] ; ORCiD logo [1] ;  [1] ;  [1] ; ORCiD logo [3] ; ORCiD logo [2] ;  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Publication Date:
Report Number(s):
SAND-2017-4011J; LLNL-JRNL-718699
Journal ID: ISSN 1463-9076; PPCPFQ; 652539
Grant/Contract Number:
AC04-94AL85000; AC52-07NA27344; AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 19; Journal Issue: 34; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Research Org:
Sandia National Lab. (SNL-CA), Livermore, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Fuel Cell Technologies Office (EE-3F); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 08 HYDROGEN; 36 MATERIALS SCIENCE
OSTI Identifier:
1399499
Alternate Identifier(s):
OSTI ID: 1404846; OSTI ID: 1475014

Ray, Keith G., Klebanoff, Leonard E., Lee, Jonathan R. I., Stavila, Vitalie, Heo, Tae Wook, Shea, Patrick, Baker, Alexander A., Kang, Shinyoung, Bagge-Hansen, Michael, Liu, Yi-Sheng, White, James L., and Wood, Brandon C.. Elucidating the mechanism of MgB2 initial hydrogenation via a combined experimental–theoretical study. United States: N. p., Web. doi:10.1039/c7cp03709k.
Ray, Keith G., Klebanoff, Leonard E., Lee, Jonathan R. I., Stavila, Vitalie, Heo, Tae Wook, Shea, Patrick, Baker, Alexander A., Kang, Shinyoung, Bagge-Hansen, Michael, Liu, Yi-Sheng, White, James L., & Wood, Brandon C.. Elucidating the mechanism of MgB2 initial hydrogenation via a combined experimental–theoretical study. United States. doi:10.1039/c7cp03709k.
Ray, Keith G., Klebanoff, Leonard E., Lee, Jonathan R. I., Stavila, Vitalie, Heo, Tae Wook, Shea, Patrick, Baker, Alexander A., Kang, Shinyoung, Bagge-Hansen, Michael, Liu, Yi-Sheng, White, James L., and Wood, Brandon C.. 2017. "Elucidating the mechanism of MgB2 initial hydrogenation via a combined experimental–theoretical study". United States. doi:10.1039/c7cp03709k. https://www.osti.gov/servlets/purl/1399499.
@article{osti_1399499,
title = {Elucidating the mechanism of MgB2 initial hydrogenation via a combined experimental–theoretical study},
author = {Ray, Keith G. and Klebanoff, Leonard E. and Lee, Jonathan R. I. and Stavila, Vitalie and Heo, Tae Wook and Shea, Patrick and Baker, Alexander A. and Kang, Shinyoung and Bagge-Hansen, Michael and Liu, Yi-Sheng and White, James L. and Wood, Brandon C.},
abstractNote = {The initial hydrogenation of MgB2occursviaa multi-step process, which can result in the direct production of [BH4]-complexes.},
doi = {10.1039/c7cp03709k},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 34,
volume = 19,
place = {United States},
year = {2017},
month = {7}
}

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Magnesium borohydride as a hydrogen storage material: Properties and dehydrogenation pathway of unsolvated Mg(BH4)2
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