Adsorption of ethyl mercaptan on α-Fe₂O₃: experimental and theoretical explorations

The adsorption of ethyl mercaptan (EM) by Fe2O3 was explored in the present work. The adsorptive performance of Fe2O3 and mechanism of EM were investigated by a combination of experimental evaluation and theoretical simulation. The adsorption experiment results demonstrated that the adsorption EM capacity reaches 0.104 mg·m−2 (ca. 15.60 mg·g−1) at a gas hourly space velocity (GHSV) of 6000 h−1. Density functional theory (DFT) indicates the ethyl mercaptan molecule adsorbed preferentially on the Fe-top site on the Fe2O3 (104) surface via sulfur-metal (S-M) coordination.