Kurt Irvin Rojas^1*, Yoshitada Morikawa^1,2*, Ikutaro Hamada^1*

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.

Materials Cloud sections using this data

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

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External references

Keywords

density-functional theory hydrogen boride sheet boron water