{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/110674"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/110674","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Developing antimony stable isotope methods as a new geochemical redox indicator: computational isotopic fractionation studies","abstract":"The student, Hannah Shay, submitted this Thesis for approval on 2021-04-21 at 15:54.","abstract_html":"The student, Hannah Shay, submitted this Thesis for approval on 2021-04-21 at 15:54.","abstract_has_math":false,"creators":["Shay, Hannah"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"M.S.","degree_level":"Thesis","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":["Johnson, Thomas M.","Murphy, Catherine J."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2021,"date_issued":"2021-09-17T02:34:27Z","date_published":"2021-09-17T02:34:27Z","updated_at":"2026-07-22T22:24:52Z","subjects":["Isotope Fractionation","Paleoredox proxies","computational chemistry","ab intio DFT","geochemistry"],"languages":["en"],"rights":["Copyright Hannah Shay (Hannah Toru) 2021"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2142/110674","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Johnson, Thomas M.","Murphy, Catherine J."]},{"key":"dc:creator","label":"Author","values":["Shay, Hannah"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2021-09-17T02:34:27Z","2023-09-17T02:34:57Z","2021-04-26","2021-05"]},{"key":"dc:type","label":"Dc Type","values":["text","Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M.S."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Isotope Fractionation","Paleoredox proxies","computational chemistry","ab intio DFT","geochemistry"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright Hannah Shay (Hannah Toru) 2021"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/110674"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["The student, Hannah Shay, submitted this Thesis for approval on 2021-04-21 at 15:54.","This Thesis was approved for publication on 2021-04-26 at 14:16.","DSpace SAF Submission Ingestion Package generated from Vireo submission #16338 on 2021-09-16 at 17:03:11","Made available in DSpace on 2021-09-17T02:34:27Z (GMT). No. of bitstreams: 2 SHAY-THESIS-2021.pdf: 575421 bytes, checksum: 2e92bfbb7f1f999884c82d14b6a31a6c (MD5) LICENSE.txt: 4208 bytes, checksum: d60c2baf79a8665b7e35c4286410ddcb (MD5) Previous issue date: 2021-04-26","Embargo set by: Seth Robbins for item 118517 Lift date: 2023-09-17T02:34:57Z Reason: Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system","Understanding and tracing redox conditions is an important question in many geochemical applications in modern and ancient environments. The stable isotope variations that occur as a result of redox reactions can be used as proxy systems to elucidate these processes. Preliminary experiments involving antimony have shown that it may be promising for applications to contaminant tracing or as a paleoredox proxy. However, currently there is limited work done to understand the isotope fractionation behavior of antimony. Using ab initio and density functional methods, the work here reports equilibrium Sb-isotope ratio fractionations for 123Sb/121Sb. The reduced partition function ratios for several geochemically relevant species are calculated and presented. The calculations predict significant, measurable fractionations ranging from 1-4‰ between coexisting species with different oxidation states. This study also indicates that the more oxidized the antimony species is, the larger the fractionation relative to similarly charged but less oxidized equivalents. The results indicate the potential use of the 123Sb/121Sb isotope system as a redox proxy and tracer in modern and ancient environments.","Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2023-05-01","The student, Hannah Shay, accepted the attached license on 2021-04-21 at 15:47.","Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system","U of I Only"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Developing antimony stable isotope methods as a new geochemical redox indicator: computational isotopic fractionation studies"]}]}],"canonical_facts":{"dc:contributor":["Johnson, Thomas M.","Murphy, Catherine J."],"dc:creator":["Shay, Hannah"],"dc:date":["2021-09-17T02:34:27Z","2023-09-17T02:34:57Z","2021-04-26","2021-05"],"dc:description":["The student, Hannah Shay, submitted this Thesis for approval on 2021-04-21 at 15:54.","This Thesis was approved for publication on 2021-04-26 at 14:16.","DSpace SAF Submission Ingestion Package generated from Vireo submission #16338 on 2021-09-16 at 17:03:11","Made available in DSpace on 2021-09-17T02:34:27Z (GMT). No. of bitstreams: 2 SHAY-THESIS-2021.pdf: 575421 bytes, checksum: 2e92bfbb7f1f999884c82d14b6a31a6c (MD5) LICENSE.txt: 4208 bytes, checksum: d60c2baf79a8665b7e35c4286410ddcb (MD5) Previous issue date: 2021-04-26","Embargo set by: Seth Robbins for item 118517 Lift date: 2023-09-17T02:34:57Z Reason: Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system","Understanding and tracing redox conditions is an important question in many geochemical applications in modern and ancient environments. The stable isotope variations that occur as a result of redox reactions can be used as proxy systems to elucidate these processes. Preliminary experiments involving antimony have shown that it may be promising for applications to contaminant tracing or as a paleoredox proxy. However, currently there is limited work done to understand the isotope fractionation behavior of antimony. Using ab initio and density functional methods, the work here reports equilibrium Sb-isotope ratio fractionations for 123Sb/121Sb. The reduced partition function ratios for several geochemically relevant species are calculated and presented. The calculations predict significant, measurable fractionations ranging from 1-4‰ between coexisting species with different oxidation states. This study also indicates that the more oxidized the antimony species is, the larger the fractionation relative to similarly charged but less oxidized equivalents. The results indicate the potential use of the 123Sb/121Sb isotope system as a redox proxy and tracer in modern and ancient environments.","Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2023-05-01","The student, Hannah Shay, accepted the attached license on 2021-04-21 at 15:47.","Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system","U of I Only"],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/2142/110674"],"dc:language":["en"],"dc:rights":["Copyright Hannah Shay (Hannah Toru) 2021"],"dc:subject":["Isotope Fractionation","Paleoredox proxies","computational chemistry","ab intio DFT","geochemistry"],"dc:title":["Developing antimony stable isotope methods as a new geochemical redox indicator: computational isotopic fractionation studies"],"dc:type":["text","Thesis"],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["M.S."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:24:52Z"}