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<div class="col-xs-11"> <h1 class="mc-text-primary text-break float-left">materialscloud:2024.170</h1> </div> </div> <div class="container-fluid"> <div class="row pt-10"> <div class="col-xs-12 col-md-10"> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <h2 class="pre-wrap">Inter-layer hydrogen recombination from hydrogen boride nanosheets elucidated by isotope labeling</h2> </div> <div class="col-xs-1"></div> </div> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <div> Rojas Kurt Irvin<sup>1*</sup>, Shin-ichi Ito<sup>2</sup>, Yukihiro Yasuda<sup>3</sup>, Natsumi Noguchi<sup>3</sup>, Kosei Fukuda<sup>3</sup>, Miwa Hikichi<sup>2</sup>, Zhihao Kang<sup>3</sup>, Mei Yuan<sup>3</sup>, Ryuki Tsuji<sup>2</sup>, Osamu Oki<sup>2</sup>, Susmita Roy<sup>2</sup>, Yasuyuki Hikita<sup>4</sup>, Iwao Matsuda<sup>5</sup>, Masahiro Miyauchi<sup>6</sup>, Ikutaro Hamada<sup>1</sup>, Takahiro Kondo<sup>2,</sup><sup>7,</sup><sup>8</sup> </div> <div> <h4 id="affiliations"><small>1 Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, 2-1 Yamadaoka, Suita, Osaka 565-0871 Japan</small></h4> <h4 id="affiliations"><small>2 Department of Materials Science, Institute of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan</small></h4> <h4 id="affiliations"><small>3 Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan</small></h4> <h4 id="affiliations"><small>4 Advanced Research and Innovation Center, DENSO CORPORATION, Nisshin, Aichi 470-0111, Japan</small></h4> <h4 id="affiliations"><small>5 Institute for Solid State Physics (ISSP), The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan</small></h4> <h4 id="affiliations"><small>6 Department of Materials Science and Engineering, School of Materials and Chemical Technology, Tokyo Institute of Technology, 2-12-1, Ookayama, Meguro, Tokyo 152-8552, Japan</small></h4> <h4 id="affiliations"><small>7 The Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 Japan</small></h4> <h4 id="affiliations"><small>8 Tsukuba Research Center for Energy Materials Science, Institute of Pure and Applied Sciences and R&D Center for Zero CO2 Emission Functional Materials, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan</small></h4> </div> <div class="pt-10"></div> <div> * Corresponding authors emails: krojas@cp.prec.eng.osaka-u.ac.jp </div> <div class="pt-10"></div> <div> <span class="doi-badge"><span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:y6-p8" class="doi-right">10.24435/materialscloud:y6-p8</a> </span> [version v1] <p> Publication date: Oct 21, 2024 </p> </div> <div class="pt-10"></div> <div> <h4 class="mc-text-primary">How to cite this record</h4> Rojas Kurt Irvin, Shin-ichi Ito, Yukihiro Yasuda, Natsumi Noguchi, Kosei Fukuda, Miwa Hikichi, Zhihao Kang, Mei Yuan, Ryuki Tsuji, Osamu Oki, Susmita Roy, Yasuyuki Hikita, Iwao Matsuda, Masahiro Miyauchi, Ikutaro Hamada, Takahiro Kondo, <em>Inter-layer hydrogen recombination from hydrogen boride nanosheets elucidated by isotope labeling</em>, Materials Cloud Archive <span class="font-weight-bold">2024.170</span> (2024), <a href="https://doi.org/10.24435/materialscloud:y6-p8">https://doi.org/10.24435/materialscloud:y6-p8</a> </div> <div class="pt-2"> </div> <div> <h3 class="mc-text-primary">Description</h3> <p class="pre-wrap">Deuterium boride (DB) nanosheets were synthesized through ion exchange, and their Fourier-transform infrared absorption spectra showed isotope effects with a shift in the B-H stretching mode. Temperature-programmed desorption (TPD) experiments indicated that hydrogen release from DB and HB nanosheets primarily results from inter-layer hydrogen recombination at lower temperatures, with intra-layer recombination occurring at higher temperatures. This repository contains supplementary data related to the computational findings presented in the accompanying publication. The goal of sharing these data files is to enhance result transparency and support better reproducibility.</p> </div> <div> <h3 class="mc-text-primary">Materials Cloud sections using this data </h3> <div id='interfaces'> <p>No Explore or Discover sections associated with this archive record.</p> </div> </div> <div id='files'> <h3 class="mc-text-primary">Files</h3> <table class="table table-striped-sm"> <thead> <tr> <th class="col-sm-4">File name</th> <th class="col-sm-2">Size</th> <th class="col-sm-6">Description</th> </tr> </thead> <tbody> <tr> <td> <a href="/record/file?record_id=2381&filename=README.md" class="word-wrap" download>README.md </a> <div class="md5box">MD5<span class="tooltiptext">md5:e3ad8636ff403f2f26c1ba1dafd656c6</span> </div> </td> <td>992 Bytes</td> <td>More description on the repository</td> </tr> <tr> <td> <a href="/record/file?record_id=2381&filename=input_files.zip" class="word-wrap" download>input_files.zip </a> <div class="md5box">MD5<span class="tooltiptext">md5:b6320678ef291c47217e584fa055cd50</span> </div> </td> <td>1.9 KiB</td> <td>Sample input files</td> </tr> <tr> <td> <a href="/record/file?record_id=2381&filename=spectroscopy.zip" class="word-wrap" download>spectroscopy.zip </a> <div class="md5box">MD5<span class="tooltiptext">md5:680ce32d54124177122ddeee301ec32b</span> </div> </td> <td>34.2 MiB</td> <td>Computed spectroscopy data</td> </tr> </tbody> </table> </div> <div> <h3 class="mc-text-primary">License</h3> Files and data are licensed under the terms of the following license: <a href="https://creativecommons.org/licenses/by/4.0/legalcode" target="_blank">Creative Commons Attribution 4.0 International</a>. <br> Metadata, except for email addresses, are licensed under the <a href="https://spdx.org/licenses/CC-BY-SA-4.0.html" target="_blank">Creative Commons Attribution Share-Alike 4.0 International</a> license. </div> <div> <h3 class="mc-text-primary">External references</h3> <div><strong>Journal reference</strong> (Paper in which the data are discussed.)</div> <div class="ml-2"> <a href="To follow" target="_blank">S.-I. Ito, K. I. M. Rojas, Y. Yasuda, N. Noguchi, K. Fukuda, M. Hikichi, Z. Kang, M. Yuan, R. Tsuji, O. Oki, S. Roy, Y. Hikita, I. Matsuda, M. Miyauchi, I. Hamada, T. Kondo, accepted in The Journal of Physical Chemistry Letters (2024)</a> <a href="http://doi.org/To follow" target="_blank">doi:To follow</a> </div> </div> <div> <h3 class="mc-text-primary">Keywords</h3> <span class="keyword-badge">density-functional theory</span> <span class="keyword-badge">hydrogen boride</span> <span class="keyword-badge">deuterium boride</span> <span class="keyword-badge">hydrogen carrier</span> <span class="keyword-badge">hydrogen release</span> <span class="keyword-badge">temperature-programmed desorption</span> <span class="keyword-badge">inter-layer hydrogen recombination</span> </div> <div class="row"> <div class="col-xs-12"> <h3 class="mc-text-primary">Version history:</h3> <table class="table table-striped-sm"> <tbody> <tr class="row"> <td class="col-sm-12 col-md-4"> <a href="/record/2381">2024.170 (version v1)</a> [This version] </td> <td class="col-sm-12 col-md-3"> Oct 21, 2024 </td> <td class="col-sm-12 col-md-5 doi-badge"> <span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:y6-p8" class="doi-right">10.24435/materialscloud:y6-p8</a> </td> </tr> </tbody> </table> </div>  </div> </div> <div class="col-xs-1"></div> </div> </div> <div class="hidden-xs col-md-2 border-left-grey"> <div class="row"> <div class="col-xs-12"> <h4>Export</h4> <ul class="list-inline"> <li><a href="/records/2381/export/xd">Dublin Core</a></li> <li><a href="/records/2381/export/json">JSON</a></li> </ul> </div> </div> </div> </div> <div class="row"> <div class="hidden-sm hidden-md hidden-lg hidden-xl col-xs-1"></div> <div class="hidden-sm hidden-md hidden-lg hidden-xl col-xs-11 border-left-grey"> <div class="row"> <div class="col-xs-12"> <h4>Export</h4> <ul class="list-inline"> <li><a href="/records/2381/export/xd">Dublin Core</a></li> <li><a href="/records/2381/export/json">JSON</a></li> </ul> </div> </div> </div> </div> <div class="pt-10"></div> </div> <script type='application/ld+json'>{"@context": "https://schema.org", "@id": "https://doi.org/10.24435/materialscloud:y6-p8", "@type": "Dataset", "citation": {"@id": "https://doi.org/To follow", "@type": "ScholarlyArticle", "description": "Paper in which the data are discussed.", "headline": "S.-I. Ito, K. I. M. Rojas, Y. Yasuda, N. Noguchi, K. Fukuda, M. Hikichi, Z. Kang, M. Yuan, R. Tsuji, O. Oki, S. Roy, Y. Hikita, I. Matsuda, M. Miyauchi, I. Hamada, T. Kondo, accepted in The Journal of Physical Chemistry Letters (2024)", "identifier": "To follow", "url": "To follow"}, "contributor": [{"@type": "Person", "familyName": "Kurt Irvin", "givenName": "Rojas"}, {"@type": "Person", "familyName": "Ito", "givenName": "Shin-ichi"}, {"@type": "Person", "familyName": "Yasuda", "givenName": "Yukihiro"}, {"@type": "Person", "familyName": "Noguchi", "givenName": "Natsumi"}, {"@type": "Person", "familyName": "Fukuda", "givenName": "Kosei"}, {"@type": "Person", "familyName": "Hikichi", "givenName": "Miwa"}, {"@type": "Person", "familyName": "Kang", "givenName": "Zhihao"}, {"@type": "Person", "familyName": "Yuan", "givenName": "Mei"}, {"@type": "Person", "familyName": "Tsuji", "givenName": "Ryuki"}, {"@type": "Person", "familyName": "Oki", "givenName": "Osamu"}, {"@type": "Person", "familyName": "Roy", "givenName": "Susmita"}, {"@type": "Person", "familyName": "Hikita", "givenName": "Yasuyuki"}, {"@type": "Person", "familyName": "Matsuda", "givenName": "Iwao"}, {"@type": "Person", "familyName": "Miyauchi", "givenName": "Masahiro"}, {"@type": "Person", "familyName": "Hamada", "givenName": "Ikutaro"}, {"@type": "Person", "familyName": "Kondo", "givenName": "Takahiro"}], "datePublished": "2024-10-21", "description": "Deuterium boride (DB) nanosheets were synthesized through ion exchange, and their Fourier-transform infrared absorption spectra showed isotope effects with a shift in the B-H stretching mode. Temperature-programmed desorption (TPD) experiments indicated that hydrogen release from DB and HB nanosheets primarily results from inter-layer hydrogen recombination at lower temperatures, with intra-layer recombination occurring at higher temperatures. This repository contains supplementary data related to the computational findings presented in the accompanying publication. The goal of sharing these data files is to enhance result transparency and support better reproducibility.", "identifier": "10.24435/materialscloud:y6-p8", "name": "Inter-layer hydrogen recombination from hydrogen boride nanosheets elucidated by isotope labeling", "publisher": "Materials Cloud", "url": "https://doi.org/10.24435/materialscloud:y6-p8"}</script> <footer class="footer"> <div class="menu-wrapper"> <div class="container pt-50"> </div> </div> </footer> <script src="/static/dist/js/manifest.542f5ef81bf10bf1ea20.js"></script> <script src="/static/dist/js/1.06385fc1e953c0551c8c.js"></script> <script src="/static/dist/js/3.f7488407095c285dd870.js"></script> <script src="/static/dist/js/4.60556ac1230f88568980.js"></script> </body> </html>

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