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We employ first-principles calculations based on density functional theory (DFT) to investigate the adsorption characteristics of a novel 2D material, hexagonal yttrium nitride (h-YN) monolayer, towards sulfur-containing gases (SCG) such as H2S and SO2. Dispersion corrected DFT calculations were carried out to explore the adsorption mechanism, structural and electronic properties of pristine and SCG-adsorbed h-YN (with and without the presence of O2). Our calculations reveal that both H2S and SO2 are strongly adsorbed on pristine h-YN with adsorption energies of –3.24 and –4.21 eV, respectively. However, the presence of molecular oxygen plays an important role in reducing the adsorption energies to –2.46 and –1.75 eV for H2S and SO2, respectively. Strong chemisorption, even in the presence of O2, makes h-YN suitable for non-reversible capturing of H2S and SO2. In case of SO2, molecular adsorption coupled with significant variations in the electronic properties and charge transfer indicates the suitability of h-YN for SO2 capture and a disposable sensing material.
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