Waste to an Asset, H2S to Hydrogen: A DFT Study

Baratifar, Sam

Waste to an Asset, H2S to Hydrogen: A DFT Study

dc.contributor.advisor	Dolgos, Michelle
dc.contributor.author	Baratifar, Sam
dc.contributor.committeemember	Marriot, Robert
dc.contributor.committeemember	Kennepohl, Pierre
dc.date	2023-11
dc.date.accessioned	2023-09-18T14:34:03Z
dc.date.available	2023-09-18T14:34:03Z
dc.date.issued	2023-09-13
dc.description.abstract	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.
dc.identifier.citation	Baratifar, S. (2023). Waste to an asset, H2S to hydrogen: a DFT study (Master's thesis, University of Calgary, Calgary, Canada). Retrieved from https://prism.ucalgary.ca.
dc.identifier.uri	https://hdl.handle.net/1880/117069
dc.identifier.uri	https://doi.org/10.11575/PRISM/41912
dc.language.iso	en
dc.publisher.faculty	Graduate Studies
dc.publisher.institution	University of Calgary
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.
dc.subject	H2S
dc.subject	Hydrogen
dc.subject	DFT
dc.subject	Electrocatalysis
dc.subject.classification	Chemistry--Organic
dc.title	Waste to an Asset, H2S to Hydrogen: A DFT Study
dc.type	master thesis
thesis.degree.discipline	Chemistry
thesis.degree.grantor	University of Calgary
thesis.degree.name	Master of Science (MSc)
ucalgary.thesis.accesssetbystudent	I do not require a thesis withhold – my thesis will have open access and can be viewed and downloaded publicly as soon as possible.