{"id":"https://openalex.org/W7223377545","doi":"https://doi.org/10.1021/acsomega.6c06241","title":"Comparative Pathways of SO2 Formation on the Pyrite (100) Surface: A DFT Study of O2 Activation and Surface Sulfur Oxidation","display_name":"Comparative Pathways of SO2 Formation on the Pyrite (100) Surface: A DFT Study of O2 Activation and Surface Sulfur Oxidation","publication_year":2026,"publication_date":"2026-10-23","ids":{"openalex":"https://openalex.org/W7223377545","doi":"https://doi.org/10.1021/acsomega.6c06241","pmid":"https://pubmed.ncbi.nlm.nih.gov/42991874","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/13736855"},"language":"en","primary_location":{"id":"doi:10.1021/acsomega.6c06241","doi":"https://doi.org/10.1021/acsomega.6c06241","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acsomega.6c06241","pdf_url":"https://pubs.acs.org/acsodf/article-pdf/doi/10.1021/acsomega.6c06241/68967987/acsomega.6c06241.pdf","source":{"id":"https://openalex.org/S4210239500","display_name":"ACS Omega","issn_l":"2470-1343","issn":["2470-1343"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","ki-jl-1","norway-1","oarl","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Omega","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://pubs.acs.org/acsodf/article-pdf/doi/10.1021/acsomega.6c06241/68967987/acsomega.6c06241.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101839272","display_name":"Mingrui Liu","orcid":"https://orcid.org/0000-0003-2401-5170","observed_orcids":["https://orcid.org/0000-0003-2401-5170","https://orcid.org/0009-0005-3830-2965","https://orcid.org/0009-0008-1990-0005"]},"institutions":[{"id":"https://openalex.org/I25757504","display_name":"China University of Mining and Technology","ror":"https://ror.org/01xt2dr21","country_code":"CN","type":"education","lineage":["https://openalex.org/I25757504"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mingrui Liu","raw_affiliation_strings":["China University of Mining and Technology , , ,"],"raw_orcid":"https://orcid.org/0009-0008-1990-0005","affiliations":[{"raw_affiliation_string":"China University of Mining and Technology , , ,","institution_ids":["https://openalex.org/I25757504"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5159345800","display_name":"Hongtao Li","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hongtao Li","raw_affiliation_strings":["Chifeng Disaster Prevention and Relief Center , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chifeng Disaster Prevention and Relief Center , ,","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5159327827","display_name":"Xiqing Xu","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Xiqing Xu","raw_affiliation_strings":["State Key Laboratory of Continental Shale Oil , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Continental Shale Oil , ,","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100954408","display_name":"Jie Sha","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I25757504","display_name":"China University of Mining and Technology","ror":"https://ror.org/01xt2dr21","country_code":"CN","type":"education","lineage":["https://openalex.org/I25757504"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jie Sha","raw_affiliation_strings":["China University of Mining and Technology , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"China University of Mining and Technology , , ,","institution_ids":["https://openalex.org/I25757504"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110838492","display_name":"Guangyuan Xie","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I25757504","display_name":"China University of Mining and Technology","ror":"https://ror.org/01xt2dr21","country_code":"CN","type":"education","lineage":["https://openalex.org/I25757504"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guangyuan Xie","raw_affiliation_strings":["China University of Mining and Technology , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"China University of Mining and Technology , , ,","institution_ids":["https://openalex.org/I25757504"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5100954408"],"corresponding_institution_ids":["https://openalex.org/I25757504"],"apc_list":{"value":1935,"currency":"USD","value_usd":1935},"apc_paid":{"value":1935,"currency":"USD","value_usd":1935},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.70616441,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"11","issue":"43","first_page":"66712","last_page":"66723"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12425","display_name":"Industrial Gas Emission Control","score":0.3815999925136566,"subfield":{"id":"https://openalex.org/subfields/2305","display_name":"Environmental Engineering"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12425","display_name":"Industrial Gas Emission Control","score":0.3815999925136566,"subfield":{"id":"https://openalex.org/subfields/2305","display_name":"Environmental Engineering"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13584","display_name":"Coal Combustion and Slurry Processing","score":0.093299999833107,"subfield":{"id":"https://openalex.org/subfields/2210","display_name":"Mechanical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11073","display_name":"Metal Extraction and Bioleaching","score":0.07169999927282333,"subfield":{"id":"https://openalex.org/subfields/2506","display_name":"Metals and Alloys"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pyrite-oxidation","display_name":"pyrite oxidation","score":0.8190000057220459},{"id":"https://openalex.org/keywords/so2-formation","display_name":"SO2 formation","score":0.9729999899864197},{"id":"https://openalex.org/keywords/oxygen-activation","display_name":"oxygen activation","score":0.906000018119812},{"id":"https://openalex.org/keywords/pyritic-sulfur","display_name":"pyritic sulfur","score":0.7889999747276306},{"id":"https://openalex.org/keywords/coal-combustion","display_name":"coal combustion","score":0.8370000123977661},{"id":"https://openalex.org/keywords/reaction-pathways","display_name":"reaction pathways","score":0.6520000100135803},{"id":"https://openalex.org/keywords/transition-state","display_name":"transition state","score":0.7149999737739563},{"id":"https://openalex.org/keywords/so2-desorption","display_name":"SO2 desorption","score":0.703000009059906},{"id":"https://openalex.org/keywords/fe-o-coordination","display_name":"Fe-O coordination","score":0.7049999833106995},{"id":"https://openalex.org/keywords/reaction-energetics","display_name":"reaction energetics","score":0.6669999957084656}],"concepts":[{"id":"https://openalex.org/C2776062231","wikidata":"https://www.wikidata.org/wiki/Q50769","display_name":"Pyrite","level":2,"score":0.8981999754905701},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.801800012588501},{"id":"https://openalex.org/C518881349","wikidata":"https://www.wikidata.org/wiki/Q682","display_name":"Sulfur","level":2,"score":0.7975000143051147},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7049999833106995},{"id":"https://openalex.org/C162711632","wikidata":"https://www.wikidata.org/wiki/Q905514","display_name":"Desorption","level":3,"score":0.5723000168800354},{"id":"https://openalex.org/C97514900","wikidata":"https://www.wikidata.org/wiki/Q719597","display_name":"Energetics","level":2,"score":0.46320000290870667},{"id":"https://openalex.org/C95121573","wikidata":"https://www.wikidata.org/wiki/Q190474","display_name":"Activation energy","level":2,"score":0.4327000081539154},{"id":"https://openalex.org/C518851703","wikidata":"https://www.wikidata.org/wiki/Q24489","display_name":"Coal","level":2,"score":0.3939000070095062},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.38420000672340393},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.36640000343322754},{"id":"https://openalex.org/C2994539084","wikidata":"https://www.wikidata.org/wiki/Q190474","display_name":"Activation barrier","level":3,"score":0.3578000068664551},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33899998664855957},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.3167000114917755},{"id":"https://openalex.org/C199289684","wikidata":"https://www.wikidata.org/wiki/Q83353","display_name":"Mineralogy","level":1,"score":0.31200000643730164},{"id":"https://openalex.org/C107551265","wikidata":"https://www.wikidata.org/wiki/Q1458245","display_name":"Displacement (psychology)","level":2,"score":0.3052999973297119},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.3003999888896942},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.2897999882698059},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.2831000089645386},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.27799999713897705},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.2660999894142151},{"id":"https://openalex.org/C2780447027","wikidata":"https://www.wikidata.org/wiki/Q5282","display_name":"Sulfur dioxide","level":2,"score":0.2615000009536743},{"id":"https://openalex.org/C105768512","wikidata":"https://www.wikidata.org/wiki/Q7458208","display_name":"Reaction intermediate","level":3,"score":0.2502000033855438}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/acsomega.6c06241","doi":"https://doi.org/10.1021/acsomega.6c06241","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acsomega.6c06241","pdf_url":"https://pubs.acs.org/acsodf/article-pdf/doi/10.1021/acsomega.6c06241/68967987/acsomega.6c06241.pdf","source":{"id":"https://openalex.org/S4210239500","display_name":"ACS Omega","issn_l":"2470-1343","issn":["2470-1343"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","ki-jl-1","norway-1","oarl","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Omega","raw_type":"journal-article"},{"id":"pmh:oai:pubmedcentral.nih.gov:13736855","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13736855/","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13736855/pdf/ao6c06241.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Omega","raw_type":"Text"},{"id":"pmid:42991874","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42991874","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS omega","raw_type":"Journal Article"},{"id":"pmh:oai:doaj.org/article:7e34a612fe0a4edd82837db7ebab5b03","doi":null,"is_oa":false,"landing_page_url":"https://doaj.org/article/7e34a612fe0a4edd82837db7ebab5b03","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ACS Omega, Vol 11, Iss 43, Pp 66712-66723 (2026)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1021/acsomega.6c06241","doi":"https://doi.org/10.1021/acsomega.6c06241","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acsomega.6c06241","pdf_url":"https://pubs.acs.org/acsodf/article-pdf/doi/10.1021/acsomega.6c06241/68967987/acsomega.6c06241.pdf","source":{"id":"https://openalex.org/S4210239500","display_name":"ACS Omega","issn_l":"2470-1343","issn":["2470-1343"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-c","jufo-1","ki-jl-1","norway-1","oarl","poland-70","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Omega","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G4795718505","display_name":null,"funder_award_id":"52074288","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7223377545.pdf","grobid_xml":"https://content.openalex.org/works/W7223377545.grobid-xml"},"referenced_works_count":46,"referenced_works":["https://openalex.org/W1966251364","https://openalex.org/W1968280561","https://openalex.org/W1972300581","https://openalex.org/W1977962652","https://openalex.org/W1981368803","https://openalex.org/W1981533300","https://openalex.org/W1985306062","https://openalex.org/W1996999616","https://openalex.org/W1999059179","https://openalex.org/W2023277293","https://openalex.org/W2023395177","https://openalex.org/W2026056228","https://openalex.org/W2031766774","https://openalex.org/W2037268068","https://openalex.org/W2038700856","https://openalex.org/W2039948490","https://openalex.org/W2042324584","https://openalex.org/W2045215921","https://openalex.org/W2058349337","https://openalex.org/W2059399028","https://openalex.org/W2059885388","https://openalex.org/W2070250896","https://openalex.org/W2070742620","https://openalex.org/W2074442577","https://openalex.org/W2086962359","https://openalex.org/W2089363534","https://openalex.org/W2090716478","https://openalex.org/W2098432400","https://openalex.org/W2103809943","https://openalex.org/W2152823471","https://openalex.org/W2159752439","https://openalex.org/W2288809989","https://openalex.org/W2313237943","https://openalex.org/W2509581357","https://openalex.org/W2510768104","https://openalex.org/W2781803672","https://openalex.org/W2811226361","https://openalex.org/W2903139441","https://openalex.org/W2913560166","https://openalex.org/W3027893273","https://openalex.org/W3042431564","https://openalex.org/W3154119352","https://openalex.org/W3164385251","https://openalex.org/W4297183989","https://openalex.org/W4322722083","https://openalex.org/W4406447711"],"related_works":["https://openalex.org/W2811226361","https://openalex.org/W3028014696","https://openalex.org/W4318069400","https://openalex.org/W7163051389","https://openalex.org/W7221800394","https://openalex.org/W4391366486","https://openalex.org/W2781803672","https://openalex.org/W2038700856","https://openalex.org/W2063844365","https://openalex.org/W4313034264"],"abstract_inverted_index":{"Abstract":[0],"The":[1],"microscopic":[2],"mechanism":[3],"of":[4,25,41,95],"SO2":[5,31,114],"formation":[6,32,116],"from":[7,27],"pyrite":[8,67],"(the":[9],"dominant":[10],"inorganic":[11],"sulfur":[12,46],"species":[13],"in":[14],"coal)":[15],"remains":[16],"unclear,":[17],"particularly":[18],"the":[19,39,70,96,109,122,125,133],"comparative":[20],"energetics":[21],"and":[22,33,79,88],"relative":[23],"competitiveness":[24],"pathways":[26,81],"O2":[28],"activation":[29],"to":[30,61],"desorption.":[34],"This":[35],"knowledge":[36],"gap":[37],"limits":[38],"development":[40],"predictive":[42],"models":[43],"for":[44,66,113],"pyritic":[45],"conversion":[47],"during":[48],"coal":[49],"combustion.":[50],"In":[51],"this":[52,107],"work,":[53],"density":[54],"functional":[55],"theory":[56],"(DFT)":[57],"calculations":[58],"were":[59,82],"used":[60],"examine":[62],"a":[63,102,138],"reaction":[64],"network":[65],"oxidation":[68],"on":[69],"FeS2":[71],"(100)":[72],"surface.":[73],"Multiple":[74],"adsorption,":[75],"dissociation,":[76],"readsorption,":[77],"precursor-formation,":[78],"desorption":[80],"compared":[83],"using":[84],"LST/QST-derived":[85],"transition-state":[86,135],"candidates":[87],"consistent":[89],"single-point":[90],"energy":[91],"calculations.":[92],"Stage-wise":[93],"comparison":[94],"examined":[97],"channels":[98],"supports":[99],"3\u2192A\u2192V\u2192V-(2)":[100],"as":[101],"representative":[103],"candidate":[104,136],"sequence.":[105],"For":[106],"sequence,":[108],"estimated":[110],"local":[111,144],"barrier":[112],"precursor":[115],"is":[117,121],"119.28":[118],"kJ/mol,":[119],"which":[120],"lowest":[123],"among":[124],"six":[126],"precursor-formation":[127],"routes":[128],"examined.":[129],"Compared":[130],"with":[131],"II-(2),":[132],"V-(2)":[134],"exhibits":[137],"smaller":[139],"S":[140],"displacement":[141],"while":[142],"retaining":[143],"Fe\u2013O":[145],"coordination.":[146]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-10-24T00:00:00"}