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Interplay of hydrogen boride sheets with water: An insight into edge stability

Kurt Irvin Rojas1*, Yoshitada Morikawa1,2*, Ikutaro Hamada1*

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

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

* Corresponding authors emails: krojas@cp.prec.eng.osaka-u.ac.jp, morikawa@prec.eng.osaka-u.ac.jp, ihamada@prec.eng.osaka-u.ac.jp
DOI10.24435/materialscloud:r5-bt [version v1]

Publication date: Nov 20, 2024

How to cite this record

Kurt Irvin Rojas, Yoshitada Morikawa, Ikutaro Hamada, Interplay of hydrogen boride sheets with water: An insight into edge stability, Materials Cloud Archive 2024.185 (2024), https://doi.org/10.24435/materialscloud:r5-bt

Description

Hydrogen boride (HB) sheet is a newly developed two-dimensional boron-based nanosheet. To explore its potential in electronic and catalytic applications, it's crucial to assess its chemical stability with common substances. In this study, we examine its stability in water, a substance frequently encountered in ambient conditions and various applications. Focusing on the HB sheet's edge, we utilized a nanoribbon model to observe water-edge interactions. This record includes the crystal structures optimized through first-principles calculations, which were used to analyze the properties and interactions between water and the HB sheet. Additionally, input files for system calculations are provided to facilitate reproducibility of the study's results.

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No Explore or Discover sections associated with this archive record.

Files

File name Size Description
README.md
MD5md5:74b9f55734a3e1027be092fb65fd05be
442 Bytes README.md
input_files.zip
MD5md5:3017adb49d01295cfec63262d3657519
39.3 KiB Sample input files
structure_files.zip
MD5md5:5129e4a80d2a2deeb1c6c3f78efec001
285.0 KiB Structure files used in the article

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

Journal reference (Paper where the data is discussed)
K. I. M. Rojas, Y. Morikawa, and I. Hamada, Phys. Rev. Mater. VOLUME, PAGES (2024) - placeholder doi:xx.xx.xx

Keywords

density-functional theory hydrogen boride sheet boron water

Version history:

2024.185 (version v1) [This version] Nov 20, 2024 DOI10.24435/materialscloud:r5-bt