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Chemical stability of hydrogen boride nanosheets in water

Kurt Irvin Rojas1,2, Nguyen Thanh Cuong3, Hiroaki Nishino4, Ryota Ishibiki4, Shin-ichi Ito3,5, Masahiro Miyauchi6, Yoshitaka Fujimoto7, Satoshi Tominaka8, Susumu Okada3, Hideo Hosono5,8, Nelson Jr., Arboleda1,9, Takahiro Kondo3,5, Yoshitada Morikawa2,10,11, Ikutaro Hamada2,11*

1 Physics Department, College of Science, De La Salle University, Manila 1004, Philippines.

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

3 Faculty of Pure and Applied Sciences and Tsukuba Research Center for Energy Materials Science (TREMS), University of Tsukuba, Tsukuba, Ibaraki, 305-8573, Japan.

4 Graduate school of Pure and Applied Sciences, University of Tsukuba, Tsukuba, Ibaraki, 305-8573, Japan.

5 Materials Research Center for Element Strategy, Tokyo Institute of Technology, Yokohama 226-8503, Japan.

6 Department of Materials Science and Engineering, School of Materials and Chemical Technology, Tokyo Institute of Technology, 2-12-1, Ookayama, Meguro-ku, Tokyo 152-8552, Japan.

7 Department of Physics, Tokyo Institute of Technology, Tokyo 152-8551, Japan.

8 International Center for Materials Nanoarchitectonics, National Institute for Materials Science, Tsukuba, Ibaraki 305-0044, Japan.

9 Advance Nanomaterials Investigations by Molecular Simulations (ANIMoS) Research Unit, Center for Natural Sciences and Environmental Research (CENSER), De La Salle University, Manila 1004, Philippines.

10 Element Strategy Initiative for Catalyst and Batteries, Kyoto University, Goryo-Ohara, Nishikyo-ku, Kyoto 615-8245, Japan.

11 Research Center for Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yama-da-Oka, Suita, Osaka 565-0871, Japan.

* Corresponding authors emails: ihamada@prec.eng.osaka-u.ac.jp
DOI10.24435/materialscloud:40-28 [version v1]

Publication date: Jun 19, 2021

How to cite this record

Kurt Irvin Rojas, Nguyen Thanh Cuong, Hiroaki Nishino, Ryota Ishibiki, Shin-ichi Ito, Masahiro Miyauchi, Yoshitaka Fujimoto, Satoshi Tominaka, Susumu Okada, Hideo Hosono, Nelson Jr., Arboleda, Takahiro Kondo, Yoshitada Morikawa, Ikutaro Hamada, Chemical stability of hydrogen boride nanosheets in water, Materials Cloud Archive 2021.87 (2021), doi: 10.24435/materialscloud:40-28.


Hydrogen boride sheet is a recently fabricated boron-based two-dimensional nanosheet. For the interest of using it in electronic and catalytic applications, it is important that it has sufficient chemical stability for common substances. In this case, we investigate its chemical stability in water, a common substance in ambient condition and many applications. The study was done using experimental and first-principles method. This record contains the crystal structures, optimized via first-principles calculations that were used in discussing the various properties and interaction between water and hydrogen boride sheet. Additionally, input files used to calculate for the systems were included to aid in reproducing results of the study.

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File name Size Description
51.0 KiB Collection of crystal structures
11.0 KiB Collection of input files to reproduce results
2.7 KiB Detailed information about the archive crystal_structure.zip and calculations.zip


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hydrogen boride two-dimensional nanosheet DFT density-functional theory Chemical stability

Version history:

2021.87 (version v1) [This version] Jun 19, 2021 DOI10.24435/materialscloud:40-28