Inter-layer hydrogen recombination from hydrogen boride nanosheets elucidated by isotope labeling

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{
  "updated": "2024-10-21T15:59:44.940486+00:00", 
  "id": "2381", 
  "metadata": {
    "publication_date": "Oct 21, 2024, 17:59:44", 
    "edited_by": 576, 
    "doi": "10.24435/materialscloud:y6-p8", 
    "references": [
      {
        "type": "Journal reference", 
        "url": "To follow", 
        "citation": "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)", 
        "doi": "To follow", 
        "comment": "Paper in which the data are discussed."
      }
    ], 
    "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.", 
    "contributors": [
      {
        "email": "krojas@cp.prec.eng.osaka-u.ac.jp", 
        "affiliations": [
          "Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, 2-1 Yamadaoka, Suita, Osaka 565-0871 Japan"
        ], 
        "givennames": "Rojas", 
        "familyname": "Kurt Irvin"
      }, 
      {
        "affiliations": [
          "Department of Materials Science, Institute of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan"
        ], 
        "givennames": "Shin-ichi", 
        "familyname": "Ito"
      }, 
      {
        "affiliations": [
          "Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan"
        ], 
        "givennames": "Yukihiro", 
        "familyname": "Yasuda"
      }, 
      {
        "affiliations": [
          "Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan"
        ], 
        "givennames": "Natsumi", 
        "familyname": "Noguchi"
      }, 
      {
        "affiliations": [
          "Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan"
        ], 
        "givennames": "Kosei", 
        "familyname": "Fukuda"
      }, 
      {
        "affiliations": [
          "Department of Materials Science, Institute of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan"
        ], 
        "givennames": "Miwa", 
        "familyname": "Hikichi"
      }, 
      {
        "affiliations": [
          "Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan"
        ], 
        "givennames": "Zhihao", 
        "familyname": "Kang"
      }, 
      {
        "affiliations": [
          "Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan"
        ], 
        "givennames": "Mei", 
        "familyname": "Yuan"
      }, 
      {
        "affiliations": [
          "Department of Materials Science, Institute of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan"
        ], 
        "givennames": "Ryuki", 
        "familyname": "Tsuji"
      }, 
      {
        "affiliations": [
          "Department of Materials Science, Institute of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan"
        ], 
        "givennames": "Osamu", 
        "familyname": "Oki"
      }, 
      {
        "affiliations": [
          "Department of Materials Science, Institute of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan"
        ], 
        "givennames": "Susmita", 
        "familyname": "Roy"
      }, 
      {
        "affiliations": [
          "Advanced Research and Innovation Center, DENSO CORPORATION, Nisshin, Aichi 470-0111, Japan"
        ], 
        "givennames": "Yasuyuki", 
        "familyname": "Hikita"
      }, 
      {
        "affiliations": [
          "Institute for Solid State Physics (ISSP), The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan"
        ], 
        "givennames": "Iwao", 
        "familyname": "Matsuda"
      }, 
      {
        "affiliations": [
          "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"
        ], 
        "givennames": "Masahiro", 
        "familyname": "Miyauchi"
      }, 
      {
        "affiliations": [
          "Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, 2-1 Yamadaoka, Suita, Osaka 565-0871 Japan"
        ], 
        "givennames": "Ikutaro", 
        "familyname": "Hamada"
      }, 
      {
        "affiliations": [
          "Department of Materials Science, Institute of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan", 
          "The Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 Japan", 
          "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"
        ], 
        "givennames": "Takahiro", 
        "familyname": "Kondo"
      }
    ], 
    "is_last": true, 
    "license_addendum": null, 
    "_files": [
      {
        "description": "More description on the repository", 
        "checksum": "md5:e3ad8636ff403f2f26c1ba1dafd656c6", 
        "size": 992, 
        "key": "README.md"
      }, 
      {
        "description": "Sample input files", 
        "checksum": "md5:b6320678ef291c47217e584fa055cd50", 
        "size": 1909, 
        "key": "input_files.zip"
      }, 
      {
        "description": "Computed spectroscopy data", 
        "checksum": "md5:680ce32d54124177122ddeee301ec32b", 
        "size": 35860871, 
        "key": "spectroscopy.zip"
      }
    ], 
    "version": 1, 
    "id": "2381", 
    "conceptrecid": "2380", 
    "owner": 1250, 
    "license": "Creative Commons Attribution 4.0 International", 
    "mcid": "2024.170", 
    "_oai": {
      "id": "oai:materialscloud.org:2381"
    }, 
    "status": "published", 
    "title": "Inter-layer hydrogen recombination from hydrogen boride nanosheets elucidated by isotope labeling", 
    "keywords": [
      "density-functional theory", 
      "hydrogen boride", 
      "deuterium boride", 
      "hydrogen carrier", 
      "hydrogen release", 
      "temperature-programmed desorption", 
      "inter-layer hydrogen recombination"
    ]
  }, 
  "revision": 5, 
  "created": "2024-10-04T07:32:10.792017+00:00"
}