Borophene nanoribbons for ultrasensitive and selective detection of toxic gases: a DFT study
Abstract
Borophene nanoribbons (BNRs), having semi-metallic ferromagnetism, are promising materials for gas sensing applications. This work represents interaction behavior and electronic response of BNRs toward NO ₂ , SO ₂ , CO ₂ , H ₂ S, NH ₃ , H ₂ , H ₂ O, N ₂ and O ₂ gases. The interaction energies reveal that CO ₂ and H ₂ display very weak interactions, with energy value of just −1.8 kcal.mol − 1 and − 0.5 kcal.mol − 1 , respectively, whereas NO ₂ , H ₂ S, and SO ₂ , show strong interactions exhibiting energies of −22.5 kcal.mol − 1 , −20.0 kcal.mol − 1 and −11.4 kcal.mol − 1 , respectively. NH ₃ demonstrates moderate interaction representing energy value of −4.6 kcal.mol − 1 . Electronic structure analysis reveals that the high level of interactions of NO ₂ , H ₂ S, and SO ₂ with BNRs originates from significant charge transfer from the gas molecules to the nanoribbons, leading to substantial redistribution in the density of states. In contrast, CO ₂ and H ₂ exhibit negligible electronic perturbations upon adsorption, representing weak physisorption, which favors selectivity. However, in case of NH ₃ , a moderate partial charge transfer to BNRs is observed, indicating that BNRs can selectively respond to NH₃ among small gas molecules. These findings suggest that BNRs are promising for next-generation ultrasensitive and selective gas sensing, showing stronger interactions with NO ₂ , SO ₂ , and H ₂ S than graphene, MoS ₂ , and phosphorene due to electron-deficient boron and reactive edge states.
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BibTeX
@article{jameel2026borophene,
title = {{Borophene nanoribbons for ultrasensitive and selective detection of toxic gases: a DFT study}},
author = {Muhammad Jameel and Nasir Shahzad and Imran Ahmad Siddiqui and Rida Zahid and Martin Motola and Majid Ali},
journal = {Scientific Reports},
year = {2026},
month = sep,
doi = {10.1038/s41598-026-72487-x},
url = {https://www.nature.com/articles/s41598-026-72487-x},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Borophene nanoribbons for ultrasensitive and selective detection of toxic gases: a DFT study
AU - Muhammad Jameel
AU - Nasir Shahzad
AU - Imran Ahmad Siddiqui
AU - Rida Zahid
AU - Martin Motola
AU - Majid Ali
PY - 2026
DA - 2026/09/30
JO - Scientific Reports
DO - 10.1038/s41598-026-72487-x
UR - https://www.nature.com/articles/s41598-026-72487-x
AB - Borophene nanoribbons (BNRs), having semi-metallic ferromagnetism, are promising materials for gas sensing applications. This work represents interaction behavior and electronic response of BNRs toward NO ₂ , SO ₂ , CO ₂ , H ₂ S, NH ₃ , H ₂ , H ₂ O, N ₂ and O ₂ gases. The interaction energies reveal that CO ₂ and H ₂ display very weak interactions, with energy value of just −1.8 kcal.mol − 1 and − 0.5 kcal.mol − 1 , respectively, whereas NO ₂ , H ₂ S, and SO ₂ , show strong interactions exhibiting energies of −22.5 kcal.mol − 1 , −20.0 kcal.mol − 1 and −11.4 kcal.mol − 1 , respectively. NH ₃ demonstrates moderate interaction representing energy value of −4.6 kcal.mol − 1 . Electronic structure analysis reveals that the high level of interactions of NO ₂ , H ₂ S, and SO ₂ with BNRs originates from significant charge transfer from the gas molecules to the nanoribbons, leading to substantial redistribution in the density of states. In contrast, CO ₂ and H ₂ exhibit negligible electronic perturbations upon adsorption, representing weak physisorption, which favors selectivity. However, in case of NH ₃ , a moderate partial charge transfer to BNRs is observed, indicating that BNRs can selectively respond to NH₃ among small gas molecules. These findings suggest that BNRs are promising for next-generation ultrasensitive and selective gas sensing, showing stronger interactions with NO ₂ , SO ₂ , and H ₂ S than graphene, MoS ₂ , and phosphorene due to electron-deficient boron and reactive edge states.
SN - 2045-2322
ER -