Ajalli Nima, Rezaie Forough, Kamalinahad Saeedeh, Azamat Jafar
Department of Chemical Engineering, Babol Noshiravani University of Technology, Babol, Iran.
Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, 6135783151, Ahvaz, Iran.
J Mol Graph Model. 2025 May;136:108951. doi: 10.1016/j.jmgm.2025.108951. Epub 2025 Jan 9.
In this study, the need for efficient detection of volatile organic compounds (VOCs) in environmental monitoring, industrial safety, is addressed by investigating borophene-based B36 nanoclusters as gas sensors. Density functional theory (DFT) calculations were employed to examine the adsorption behavior of ethanol, isobutanol, and acetone on B surfaces, with a focus on vibrational modes, reactivity, and adsorption energies. It was found that acetone exhibits the strongest interaction with pristine B, indicating its potential for robust sensing applications. To further enhance sensor performance, the effects of doping B with nickel (Ni) and iron (Fe) atoms were explored. The electronic structure was significantly modified in Fe@B, showing strong chemisorption properties, while Ni@B showed less impact, serving as a counterexample. Additionally, conductivity, recovery time, and global reactivity parameters were analyzed, providing insights into the sensor's functionality. It is suggested that B nanoclusters, particularly Fe-doped systems, offer promising prospects for future gas sensor development and VOC detection.
在本研究中，通过研究基于硼烯的B36纳米团簇作为气体传感器，解决了环境监测、工业安全中高效检测挥发性有机化合物（VOCs）的需求。采用密度泛函理论（DFT）计算来研究乙醇、异丁醇和丙酮在B表面的吸附行为，重点关注振动模式、反应性和吸附能。结果发现，丙酮与原始B表现出最强的相互作用，表明其在稳健传感应用中的潜力。为了进一步提高传感器性能，探索了用镍（Ni）和铁（Fe）原子掺杂B的效果。Fe@B中的电子结构发生了显著改变，表现出强化学吸附特性，而Ni@B的影响较小，可作为一个反例。此外，还分析了电导率、恢复时间和全局反应性参数，为传感器的功能提供了见解。研究表明，B纳米团簇，特别是铁掺杂体系，为未来气体传感器的发展和VOC检测提供了有前景的前景。
