Rojas Kurt Irvin^1*, Shin-ichi Ito², Yukihiro Yasuda³, Natsumi Noguchi³, Kosei Fukuda³, Miwa Hikichi², Zhihao Kang³, Mei Yuan³, Ryuki Tsuji², Osamu Oki², Susmita Roy², Yasuyuki Hikita⁴, Iwao Matsuda⁵, Masahiro Miyauchi⁶, Ikutaro Hamada¹, Takahiro Kondo^2,7,8

1 Department of Precision Engineering, Graduate School of Engineering, Osaka University, Suita, 2-1 Yamadaoka, Suita, Osaka 565-0871 Japan

2 Department of Materials Science, Institute of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan

3 Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8573 Japan

4 Advanced Research and Innovation Center, DENSO CORPORATION, Nisshin, Aichi 470-0111, Japan

5 Institute for Solid State Physics (ISSP), The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan

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

7 The Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 Japan

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

* Corresponding authors emails: krojas@cp.prec.eng.osaka-u.ac.jp

DOI10.24435/materialscloud:y6-p8 [version v1]

Publication date: Oct 21, 2024

How to cite this record

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, Inter-layer hydrogen recombination from hydrogen boride nanosheets elucidated by isotope labeling, Materials Cloud Archive 2024.170 (2024), https://doi.org/10.24435/materialscloud:y6-p8

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.

Materials Cloud sections using this data

Files

File name	Size	Description
README.md MD5md5:e3ad8636ff403f2f26c1ba1dafd656c6	992 Bytes	More description on the repository
input_files.zip MD5md5:b6320678ef291c47217e584fa055cd50	1.9 KiB	Sample input files
spectroscopy.zip MD5md5:680ce32d54124177122ddeee301ec32b	34.2 MiB	Computed spectroscopy data

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

density-functional theory hydrogen boride deuterium boride hydrogen carrier hydrogen release temperature-programmed desorption inter-layer hydrogen recombination