Chepkasov Ilya V, Sukhanova Ekaterina V, Kvashnin Alexander G, Zakaryan Hayk A, Aghamalyan Misha A, Mamasakhlisov Yevgeni Sh, Manakhov Anton M, Popov Zakhar I, Kvashnin Dmitry G
Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, bld. 1, 121205 Moscow, Russia.
Emanuel Institute of Biochemical Physics RAS, 4 Kosygin Street, 119334 Moscow, Russia.
Nanomaterials (Basel). 2022 Feb 25;12(5):774. doi: 10.3390/nano12050774.
Novel magnetic gas sensors are characterized by extremely high efficiency and low energy consumption, therefore, a search for a two-dimensional material suitable for room temperature magnetic gas sensors is a critical task for modern materials scientists. Here, we computationally discovered a novel ultrathin two-dimensional antiferromagnet VS, which, in addition to stability and remarkable electronic properties, demonstrates a great potential to be applied in magnetic gas sensing devices. Quantum-mechanical calculations within the DFT + approach show the antiferromagnetic ground state of VS, which exhibits semiconducting electronic properties with a band gap of 0.36 eV. A study of electronic and magnetic response to the adsorption of various gas agents showed pronounced changes in properties with respect to the adsorption of NH, NO, O, and NO molecules on the surface. The calculated energies of adsorption of these molecules were -1.25, -0.91, -0.59, and -0.93 eV, respectively. Obtained results showed the prospective for VS to be used as effective sensing materials to detect NO and NO, for their capture, and for catalytic applications in which it is required to lower the dissociation energy of O, for example, in oxygen reduction reactions. The sensing and reducing of NO and NO have great importance for improving environmental protection and sustainable development.
新型磁性气体传感器具有极高的效率和低能耗，因此，寻找一种适用于室温磁性气体传感器的二维材料是现代材料科学家的一项关键任务。在此，我们通过计算发现了一种新型超薄二维反铁磁体VS，它除了具有稳定性和卓越的电子特性外，还在磁性气体传感装置中展现出巨大的应用潜力。DFT + 方法中的量子力学计算表明VS的反铁磁基态，其具有0.36 eV的带隙，呈现出半导体电子特性。对各种气体介质吸附的电子和磁性响应研究表明，表面吸附NH、NO、O和NO分子时，其性质发生了显著变化。这些分子的计算吸附能分别为-1.25、-0.91、-0.59和-0.93 eV。所得结果表明，VS有望用作有效的传感材料来检测NO和NO，用于捕获它们，并用于催化应用，例如在氧还原反应中，其中需要降低O的解离能。检测和还原NO和NO对于改善环境保护和可持续发展具有重要意义。
