Scavenging properties of yttrium nitride monolayer towards toxic sulfur gases

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.