Browsing by Author "Baratifar, Sam"

Now showing 1 - 1 of 1
  • Thumbnail Image
    ItemOpen Access
    Waste to an Asset, H2S to Hydrogen: A DFT Study
    (2023-09-13) Baratifar, Sam; Dolgos, Michelle; Marriot, Robert; Kennepohl, Pierre
    Electrolysis of hydrogen sulfide (H2S) offers a green and zero-emission process for producing hydrogen and for treating the harmful H2S from oil and gas industries. However, the development of such technology requires an efficient and stable catalyst. Herein, we investigate the mechanism of electrochemical H2S oxidation reaction (H2SOR) over various metal oxides and metal sulfides using Density Functional Theory (DFT) calculations. We demonstrate why RuO2 has been widely reported as an active H2SOR catalyst. We also show that metal oxides are susceptible to sulfur poisoning, which makes their long-term commercial operation challenging. By including surface coverage analysis for S-intermediates, we identify TiO2 as a promising and durable catalyst for H2SOR with 0.49 V calculated overpotential. We also investigated the H2SOR activity of pristine and doped metal sulfides. We show that even doping metal sulfides reduces the overpotential needed to drive the H2SOR and facilitates hydrogen production. This research paves the way for the creation of more effective catalysts by providing a computational understanding of H2S electrolysis over various catalysts.