| 要約: | 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 V<sub>3</sub>S<sub>4</sub>, 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 + <i>U</i> approach show the antiferromagnetic ground state of V<sub>3</sub>S<sub>4</sub>, 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<sub>3</sub>, NO<sub>2</sub>, O<sub>2</sub>, 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 V<sub>3</sub>S<sub>4</sub> to be used as effective sensing materials to detect NO<sub>2</sub> and NO, for their capture, and for catalytic applications in which it is required to lower the dissociation energy of O<sub>2</sub>, for example, in oxygen reduction reactions. The sensing and reducing of NO<sub>2</sub> and NO have great importance for improving environmental protection and sustainable development.
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