DOI: 10.5061/dryad.ht76hdrqh
title: Strong toxic gas detection on Penta-BCP monolayers: insights from DFT calculations

description: Rapid and accurate detection of toxic gases remains important for
 industrial safety and environmental well-being. This study examines the
 potential of penta-BCP monolayer as a high-performance toxic gas sensor
 utilizing the robust framework of density functional theory (DFT).
 Penta-BCP exhibits strong and selective interactions with specific toxic
 gas molecules, including CO, NO, and NO2. This results in the remarkable
 ability to readily capture these harmful gases while demonstrating minimal
 interaction with non-toxic counterparts such as H2, N2, CO2, and CH4,
 underlining its exceptional selectivity. Furthermore, penta-BCP has a
 significantly shorter recovery time for NO and NO2 gases compared to
 penta-BCN, which has a similar structure. These findings collectively
 position penta-BCP as a frontrunner for the next generation of toxic gas
 sensors, paving the way for enhanced environmental monitoring and improved
 public health protection.
description: # Strong Toxic Gas Detection on Penta-BCP Monolayers: Insights from DFT
 Calculations
 [https://doi.org/10.5061/dryad.ht76hdrqh](https://doi.org/10.5061/dryad.ht76hdrqh) ## **Detail of Gas Adsorption on Penta-BCP Structure File** We submitted the structure files in a ZIP file, representing a gas molecule model adsorbed on a penta-BCP monolayer. This model is used in a study exploring the potential of penta-BCP as a high-performance toxic gas sensor using density functional theory (DFT). The structure files are in VASP's POSCAR format, which the VESTA program can visualize. ### **Context and Purpose:** Rapid and accurate detection of toxic gases is crucial for industrial safety and environmental well-being. This study investigates *penta*-BCP's capabilities in sensing poisonous gases due to its robust interactions with specific harmful molecules. ### **List of structure files:** 1. CH4 molecule adsorbed on *penta*-BCP 2. CO2 molecule adsorbed on *penta*-BCP 3. CO molecule adsorbed on *penta*-BCP 4. H2 molecule adsorbed on *penta*-BCP 5. N2 molecule adsorbed on *penta*-BCP 6. NO2 molecule adsorbed on *penta*-BCP 7. NO molecule adsorbed on *penta*-BCP All of structure files from the optimization from adsorption process. ### **Applications and Analysis**: * **Gas Sensing**: The study highlights *penta*-BCP's ability to selectively capture toxic gases (CO, NO, NO2) while showing minimal interaction with non-toxic gases (H2, N2, CO2, CH4). This underlines its exceptional selectivity. * **DFT Calculations**: The structure file serves as the input for DFT calculations, which analyze the electronic properties, adsorption energy, and other relevant parameters. * **Material Performance**: *Penta*-BCP demonstrates a significantly shorter recovery time for NO and NO2 gases compared to similar materials like penta-BCN, positioning it as a candidate for next-generation toxic gas sensors. ### **Significance**: These findings position *penta*-BCP as a leading material for toxic gas sensors, offering enhanced environmental monitoring and improved public health protection through rapid and accurate detection of harmful gases.