Abstract:The adsorptions of toxic gases SO2 and H2S on 2D α/β/γ-FeB6 monolayer were investigated using density functional theory calculations. To analyze the interaction between gas molecule H2S/SO2 and α/β/γ-FeB6 monolayer, we calculated adsorption energy, adsorption distance, Mullikan charge, charge density difference, band structure, density of states, work function and theoretical recovery time. The adsorption energies show that H2S/SO2 is chemisorbed on α/β-FeB6 while H2S/SO2 is physiosorbed on γ-FeB6 monolayer. A… Show more
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