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Negative Additive Manufacturing of Complex Shaped Boron Carbides
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Sensing of Nitroaromatics Using Substituted Nitrene-Functionalized Boron Carbide Nanosurfaces
Sabrine Baachaoui1, Sarah Aldulaijan2, Noureddine Raouafi3
1Analytical Chemistry and Electrochemistry Lab (LR99ES15), Chemistry Department, University of Tunis El Manar, Tunis El Manar 2092, Tunisia.
ACS Omega
|February 2, 2026
Summary
Functionalized boron carbide (BC3) nanosurfaces with nitrene intermediates create 7-membered rings for sensing nitroaromatics. These modified BC3 materials show promise for detecting environmental pollutants and explosive byproducts.
Area of Science:
- Materials Science
- Computational Chemistry
- Nanotechnology
Background:
- The development of novel functional nanomaterials with adjustable properties is crucial for advanced applications.
- Boron carbide (BC3) nanosurfaces are explored for their potential in chemical sensing.
- Nitrene intermediates are reactive species used for surface functionalization.
Purpose of the Study:
- To investigate the density functional theory of BC3 nanosurface functionalization with nitrene intermediates.
- To explore the potential of functionalized BC3 for nitroaromatic sensing.
- To understand the electronic property changes in BC3 upon functionalization.
Main Methods:
- Density functional theory (DFT) calculations were employed.
- Investigated interactions between methylazide and methylnitrene with BC3.
- Analyzed density of states and band structures to understand electronic property modifications.
- Studied interactions of functionalized BC3 with various nitroaromatics.
Main Results:
- Chemical adsorption of nitrenes onto BC3 is energetically favored over physical adsorption.
- Functionalization significantly alters the electronic properties of BC3 nanosurfaces.
- Modified BC3 surfaces exhibit effective hydrogen and pnictogen bonding with nitroaromatics.
- Calculated adsorption energies indicate strong interactions between functionalized BC3 and nitroaromatics.
Conclusions:
- Functionalized BC3 nanosurfaces, featuring 7-membered rings, are promising for nitroaromatic sensing.
- The DFT study provides insights into the mechanism of nitroaromatic detection by modified BC3.
- These findings pave the way for designing new sensors for environmental pollutants and explosive detection.
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