Abstract
dc:description.abstractElectrolysis 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.
Degree
thesis:*- Name thesis:degree_name
- Master of Science (MSc)
- Discipline thesis:degree_discipline
- Chemistry
- Grantor dc:publisher.institution
- Graduate Studies
- Year dc:date.issued
- 2023
Author and committee
dc:creator, dc:contributor.*- Author dc:creator
-
- Baratifar, Sam
- Advisor dc:contributor.advisor
-
- Dolgos, Michelle
- Committee members dc:contributor.committeemember
-
- Marriot, Robert
- Kennepohl, Pierre
Subjects
dc:subject × 4Rights
dc:rights- Statement dc:rights
-
- University of Calgary graduate students retain copyright ownership and moral rights for their thesis. You may use this material in any way that is permitted by the Copyright Act or through licensing that has been assigned to the document. For uses that are not allowable under copyright legislation or licensing, you are required to seek permission.
- Language dc:language.iso
- en
Identifiers
dc:identifier.*- OAI identifier oai:identifier
- oai:ucalgary.scholaris.ca:1880/117069