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

Rojas, Kurt Irvin M; Morikawa, Yoshitada; Hamada, Ikutaro

Physical Review Materials, 2024, 8(11), 114004

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Identifier to cite or link to this item: https://hdl.handle.net/11094/99631

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Title
Interplay of hydrogen boride sheets with water: An insight into edge stability
Creator
CreatorName
Rojas, Kurt Irvin M
NRID
1000080358184 1000080358184
researchmap permalink
read0118585 read0118585
Scopus Author ID
56042230400 56042230400
CreatorName
Morikawa, Yoshitada
NRID
1000080419465 1000080419465
ORCID
0000-0001-5112-2452 0000-0001-5112-2452
researchmap permalink
ihamada ihamada
Scopus Author ID
7005614511 7005614511
CreatorName
Hamada, Ikutaro
Description
Rojas K.I.M., Morikawa Y., Hamada I. Interplay of hydrogen boride sheets with water: An insight into edge stability. Physical Review Materials 8, 114004 (2024); https://doi.org/10.1103/PhysRevMaterials.8.114004.
Abstract
Hydrogen boride (HB) sheets, a two-dimensional material composed of hexagonal boron (B) with bridging hydrogen (H), have recently been synthesized and shown significant potential in electronic devices and catalytic applications. Recent studies have shown that HB sheets are generally stable against water, in contrast to many boron hydride materials which undergo hydrolysis. This stability is attributed to the interplay between the negatively charged B and the strong B-B bond network. Despite this stability, experiments have shown that hydrolysis still takes place, albeit minimally. It is possible that the source of this minimal hydrolysis is related to regions with a less prominent B-B bond network; however, the microscopic details remain unclear. In this work, we investigated the various configurations of HB nanoribbon edges as representative of regions with less prominent B-B bond network and show their distinct region-specific behavior with water. We found that zigzag and armchair nanoribbons were generally stable against water, whereas in the case of the hydrogen-vacant armchair nanoribbon, an oxygen-boron bonding was observed, showcasing a chemisorption mechanism. Additionally, it was found that water dissociation is easier to proceed near the edge as opposed to the surface, signifying the more reactive nature of the edge. These results shed light on the mechanism of the partial hydrolysis observed in the experiment.
Publisher
American Physical Society
Source Title
Physical Review Materials
Volume (Issue)
8(11)
Page
114004
Date of Issued
2024-11-27
Language
English
Handle URL
https://hdl.handle.net/11094/99631
eISSN
24759953
Relation.isIdenticalTo
DOI (Publisher Version)
https://doi.org/10.1103/PhysRevMaterials.8.114004
Access Rights
open access
CopyRight
Copyright 2024 by the American Physical Society
oaire:version
Version of Record
Category
学術雑誌論文 Journal Article