Borophene: a promising adsorbent material with strong ability and capacity for SO2 adsorption

Density functional theory (DFT) method was employed in this work to theoretically study the adsorption behavior of borophene towards SO₂ molecules. The adsorption systems for one molecule and up to eight molecules were conducted to comprehensively understand adsorption ability and capacity of borophene upon SO₂. The density of state (DOS) was also analyzed to help understand the electronic behavior of adsorption processes. Results indicate that the borophene has good adsorption ability and capacity towards SO₂ molecule that up to seven molecules could be adsorbed on its surface by chemisorption according to the relaxed adsorption configuration combined with large values of E_ad and Q_T in this system. Our calculations would be meaningful for exploitation of such material being applied as SO₂ adsorbent in the near future.