What question did this study set out to answer?

This work aims to evaluate the reactivity and sensitivity of B-, Al-, and Ga-doped biphenylene nanotubes for hydrogen cyanide detection using density functional theory.

April 16, 2026Open Access

Unveiling enhanced HCN sensing: a comparative DFT study on reactivity and sensitivity of X-doped biphenylene nanotubes (X = B, Al, and Ga)

MHMohammadreza HosseiniTarbiat Modares University SBSona BajelanK.N.Toosi University of Technology NDNasrin DelfanK.N.Toosi University of Technology

Key Points

This work aims to evaluate the reactivity and sensitivity of B-, Al-, and Ga-doped biphenylene nanotubes for hydrogen cyanide detection using density functional theory.
Utilized density functional theory (DFT) to analyze B-, Al-, and Ga-doped biphenylene nanotubes (BPNTs) for HCN detection.
Calculated adsorption energies and charge transfer characteristics of pristine and doped BPNTs.
Conducted complementary analyses including electron localization function (ELF), natural bond orbital (NBO), and independent reaction coordinate (IRI) to explore interaction mechanisms.
Pristine BPNT shows minimal interaction with HCN (adsorption energy of -0.12 eV).
Doping increases adsorption energy to stronger than -1 eV, indicating robust adsorption.
Doped BPNTs exhibit significant charge transfer and improved sensing characteristics, including a 9% reduction in the energy gap.

Abstract

Rational design of sensing materials is essential for developing high‑performance detectors for hazardous gases. In this work, density functional theory (DFT) is employed to assess B‑, Al‑, and Ga‑doped biphenylene nanotubes (BPNTs) for hydrogen cyanide (HCN) detection. Pristine BPNT shows minimal interaction with HCN, with an adsorption energy of − 0.12 eV, negligible charge transfer, and non‑spontaneous adsorption. Doping significantly strengthens the interaction, producing adsorption energies stronger than − 1 eV and markedly enhanced charge transfer, indicative of spontaneous and robust adsorption. The results from our systematic study indicate that the nitrogen lone pair and the C-N π bond in hydrogen cyanide are the dominant charge-donating electronic states toward the defective nanotubes. The doped systems also exhibit improved sensing characteristics, including an energy‑gap reduction of approximately 9% and short predicted recovery times. Complementary analyses—ELF, NBO, and IRI—were performed to further justify the interaction mechanisms and confirm the formation of active sites upon doping. Overall, the results identify defective BPNTs as promising candidates for next‑generation HCN gas sensors.

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