{"id":{"repo_id":"buffalo","oai_identifier":"oai:ubir.buffalo.edu:10477/86479"},"canonical_url":"https://search.dev.ndltd.org/etd/buffalo/oai:ubir.buffalo.edu:10477/86479","repository":{"repo_id":"buffalo","name":"Buffalo","base_url":"https://ubir.buffalo.edu/oai/request"},"display":{"title":"A Theoretical Study of Adsorption Over the Ag/SSZ-13 Zeolite Informed with Experiments","abstract":"M.S.","abstract_html":"M.S.","abstract_has_math":false,"creators":["Horvatits, Caitlin; 0000-0002-6308-2192"],"institution":"State University of New York at Buffalo","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Kyriakidou, Eleni","Chemical and Biological Engineering"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2025,"date_issued":"2025-02-21T17:22:50Z","date_published":"2025-02-21T17:22:50Z","updated_at":"2026-07-27T19:05:32Z","subjects":["chemical engineering","computational chemistry"],"languages":["eng"],"rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10477/86479","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Kyriakidou, Eleni","Chemical and Biological Engineering"]},{"key":"dc:creator","label":"Author","values":["Horvatits, Caitlin; 0000-0002-6308-2192"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2025-02-21T17:22:50Z","2020"]},{"key":"dc:publisher","label":"Institution","values":["State University of New York at Buffalo"]},{"key":"dc:type","label":"Dc Type","values":["Text","Thesis"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["chemical engineering","computational chemistry"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]},{"key":"dc:rights","label":"Dc Rights","values":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/10477/86479"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["M.S.","Zeolites are unique materials with exceptional adsorption properties exploited by various industries. One such industry application is the trapping of air pollutants emitted from a vehicle’s exhaust at low temperatures, before the catalytic converter activates at high, operating temperatures. Preventing the release of these \"cold-start\" emissions is expected to improve air quality. The trapping candidate material chosen for evaluation in this work is the zeolite SSZ-13 ion exchanged with Ag. Adsorption of ethylene (C2H4) and water (H2O), two components present in vehicle exhaust, where C2H4 is an undesirable emission is studied from density functional theory (DFT) calculations. The uncertainty stemming from approximations in DFT is propagated through adsorption models and results in adsorption behavior predictions holding uncertainties. The adsorption predictions and their uncertainties for three adsorption sites are reported and informed by experiments using Bayesian statistical framework. The three active sites studied are the intended Ag ion-exchanged with an H in the zeolite framework, an H site (known as a Brønsted acid site) and Ag2O which may form as a non-zeolite adsorption site during the Ag ion-exchange synthesis. Chapter 1 of this thesis is an investigation of co-adsorption of ethylene and water over the Ag ion adsorption site in the Ag/SSZ-13 zeolite using DFT calculations. The baseline Langmuir adsorption model and a microkinetic model including interactions between adsorbates are the two adsorption models that are explored in this study. Chapter 2 is a combination of theoretical and experimental work in which adsorption experiments were used to inform the modeled adsorption predictions for the three adsorption sites in Ag/SSZ-13, using Bayesian statistical framework.","**To request an accessible version of the file(s) associated with this item, contact library@buffalo.edu. Please include the item's persistent URL [http://hdl.handle.net/. . .] in your request.**"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["A Theoretical Study of Adsorption Over the Ag/SSZ-13 Zeolite Informed with Experiments"]}]}],"canonical_facts":{"dc:contributor":["Kyriakidou, Eleni","Chemical and Biological Engineering"],"dc:creator":["Horvatits, Caitlin; 0000-0002-6308-2192"],"dc:date":["2025-02-21T17:22:50Z","2020"],"dc:description":["M.S.","Zeolites are unique materials with exceptional adsorption properties exploited by various industries. One such industry application is the trapping of air pollutants emitted from a vehicle’s exhaust at low temperatures, before the catalytic converter activates at high, operating temperatures. Preventing the release of these \"cold-start\" emissions is expected to improve air quality. The trapping candidate material chosen for evaluation in this work is the zeolite SSZ-13 ion exchanged with Ag. Adsorption of ethylene (C2H4) and water (H2O), two components present in vehicle exhaust, where C2H4 is an undesirable emission is studied from density functional theory (DFT) calculations. The uncertainty stemming from approximations in DFT is propagated through adsorption models and results in adsorption behavior predictions holding uncertainties. The adsorption predictions and their uncertainties for three adsorption sites are reported and informed by experiments using Bayesian statistical framework. The three active sites studied are the intended Ag ion-exchanged with an H in the zeolite framework, an H site (known as a Brønsted acid site) and Ag2O which may form as a non-zeolite adsorption site during the Ag ion-exchange synthesis. Chapter 1 of this thesis is an investigation of co-adsorption of ethylene and water over the Ag ion adsorption site in the Ag/SSZ-13 zeolite using DFT calculations. The baseline Langmuir adsorption model and a microkinetic model including interactions between adsorbates are the two adsorption models that are explored in this study. Chapter 2 is a combination of theoretical and experimental work in which adsorption experiments were used to inform the modeled adsorption predictions for the three adsorption sites in Ag/SSZ-13, using Bayesian statistical framework.","**To request an accessible version of the file(s) associated with this item, contact library@buffalo.edu. Please include the item's persistent URL [http://hdl.handle.net/. . .] in your request.**"],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/10477/86479"],"dc:language":["eng"],"dc:publisher":["State University of New York at Buffalo"],"dc:rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"dc:subject":["chemical engineering","computational chemistry"],"dc:title":["A Theoretical Study of Adsorption Over the Ag/SSZ-13 Zeolite Informed with Experiments"],"dc:type":["Text","Thesis"]},"updated_at":"2026-07-27T19:05:32Z"}