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Synthesis of a Borylated Ibuprofen Derivative Through Suzuki Cross-Coupling and Alkene Boracarboxylation Reactions
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Substrate-Mediated Borophane Polymorphs through Hydrogenation of Two-Dimensional Boron Sheets
Yuchong Kang1, Xiaoyun Ma1, Jing Fu1
1Ningxia Key Laboratory of Photovoltaic Materials, School of Materials and New Energy, Ningxia University, Yinchuan, Ningxia750021, P.R. China.
The Journal of Physical Chemistry Letters
|October 27, 2022
Summary
Hydrogenation stabilizes two-dimensional boron (borophene) into borophane. Optimal adsorption sites depend on borophene structure and metal substrates, offering insights for material stabilization.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Surface Science
Background:
- Borophene, a 2D boron allotrope, exhibits unique electronic and mechanical properties.
- Its structural flexibility allows for numerous polymorphs, but stability is a concern.
Purpose of the Study:
- Investigate precise hydrogen adsorption structures on borophene (forming borophane).
- Elucidate the underlying mechanisms governing hydrogenation.
- Determine optimal configurations for freestanding and supported borophenes.
Main Methods:
- First-principles calculations were employed.
- Analyzed freestanding borophene polymorphs.
- Studied borophene on various metallic substrates.
Main Results:
- Energetically favorable hydrogen adsorption sites on freestanding borophene are polymorph-dependent.
- Hydrogenation configurations are significantly modulated by metal substrates due to orbital overlap.
- Identified specific B p and H s orbital interactions influencing adsorption.
Conclusions:
- Provided deep insights into borophene hydrogenation mechanisms.
- Demonstrated that hydrogen adsorption site and concentration engineering can stabilize 2D boron polymorphs.
- Findings facilitate the rational design of stable borophene-based materials.
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