Khan Muhammad Isa, Akber Muhammad Imtiaz, Gul Muhammad, Ul Ain Noor, Iqbal Tahir, Alarfaji Saleh S, Mahmood Abid
Department of Physics, Rahim Yar Khan Campus, The Islamia University of Bahawalpur Bahawalpur Pakistan
Institute of Physics, Bagdad-ul-Jadeed Campus, The Islamia University of Bahawalpur Bahawalpur Pakistan
RSC Adv. 2024 Feb 27;14(10):7040-7051. doi: 10.1039/d3ra08013g. eCollection 2024 Feb 21.
Gas sensing technology has a broad impact on society, ranging from environmental and industrial safety to healthcare and everyday applications, contributing to a safer, healthier, and more sustainable world. We studied pure and Fe-decorated hexagonal boron nitride (h-BN) gas sensor for monitoring of carbon-based gases using density functional theory (DFT). The calculations utilized the Generalized Gradient Approximation with the Perdew-Burke-Ernzerhof (GGA-PBE) exchange-correlation functional. The novelty of our study lies in the investigation of the adsorption of harmful gases such as carbonyl sulfide, carbinol, carbimide, and carbonyl fluoride on both pure and Fe-decorated h-BN. The deviation in structural, electronic, and adsorption properties of h-BN due to Fe decoration has been studied along with the sensing ability to design said material towards carbon monoxide (CO), carbon dioxide (CO), carbonyl sulfide (COS), carbinol, (CHO), carbimide (CHN), and carbonyl fluoride (CFO) gases. Gases such as CO, COS, CHN, and CFO exhibited chemisorption, while CO, and CHO exhibited physisorption behavior. The introduction of Fe altered the semiconductor properties of h-BN and rendered it metallic. Enhanced electronic properties were observed due to a robust hybridization occurring between the d-orbitals of Fe-decorated BN and the gas molecules. The extended recovery periods observed for gases, aside from CO, indicate their adhesive interactions with Fe-decorated h-BN. The reduction in desorption duration as temperature rises allows Fe-decorated h-BN to function as a reversible gas sensor. This research opens up a novel pathway for the synthesis and advancement of cost-effective, environmentally friendly double-atom catalysts with high sensitivity for capturing and detecting molecules such as CO, COS, CHN, CO, CHO, and CFO.
气体传感技术对社会有着广泛的影响，涵盖从环境与工业安全到医疗保健及日常应用等诸多领域，为构建一个更安全、更健康且更可持续的世界做出贡献。我们运用密度泛函理论（DFT）研究了用于监测碳基气体的纯态和铁修饰的六方氮化硼（h-BN）气体传感器。计算采用了Perdew-Burke-Ernzerhof广义梯度近似（GGA-PBE）交换关联泛函。我们研究的新颖之处在于探究了诸如羰基硫、甲醇、碳酰亚胺和羰基氟等有害气体在纯态和铁修饰的h-BN上的吸附情况。研究了由于铁修饰导致的h-BN在结构、电子和吸附性能方面的偏差，以及针对一氧化碳（CO）、二氧化碳（CO₂）、羰基硫（COS）、甲醇（CH₃OH）、甲醛（CH₂O）、碳酰亚胺（CHN）和羰基氟（COF₂）气体设计该材料的传感能力。CO、COS、CHN和COF₂等气体表现出化学吸附，而CO₂和CH₂O表现出物理吸附行为。铁的引入改变了h-BN的半导体性质并使其具有金属性。由于铁修饰的BN的d轨道与气体分子之间发生强烈杂化，观察到电子性质得到增强。除CO外，其他气体观察到的恢复时间延长表明它们与铁修饰的h-BN存在粘附相互作用。随着温度升高解吸持续时间的缩短使得铁修饰的h-BN能够作为一种可逆气体传感器发挥作用。这项研究为合成和开发具有高灵敏度以捕获和检测CO、COS、CHN、CO₂、CH₂O和COF₂等分子的经济高效、环境友好型双原子催化剂开辟了一条新途径。
