{"id":"https://openalex.org/W7204929239","doi":"https://doi.org/10.3390/ma19173708","title":"First-Principles Study on the Adsorption Mechanism of Oxygen on UN(100), (110), and (111) Surfaces","display_name":"First-Principles Study on the Adsorption Mechanism of Oxygen on UN(100), (110), and (111) Surfaces","publication_year":2026,"publication_date":"2026-08-31","ids":{"openalex":"https://openalex.org/W7204929239","doi":"https://doi.org/10.3390/ma19173708","pmid":"https://pubmed.ncbi.nlm.nih.gov/42738145","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/13567312"},"language":"en","primary_location":{"id":"doi:10.3390/ma19173708","doi":"https://doi.org/10.3390/ma19173708","is_oa":true,"landing_page_url":"https://doi.org/10.3390/ma19173708","pdf_url":null,"source":{"id":"https://openalex.org/S18714766","display_name":"Materials","issn_l":"1996-1944","issn":["1996-1944"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Materials","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W7204929239"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.3390/ma19173708","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100425837","display_name":"Tianyu Zhang","orcid":"https://orcid.org/0000-0001-8632-3510","observed_orcids":["https://orcid.org/0000-0001-8632-3510"]},"institutions":[{"id":"https://openalex.org/I2800710378","display_name":"Naval University of Engineering","ror":"https://ror.org/056vyez31","country_code":"CN","type":"education","lineage":["https://openalex.org/I2800710378"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tianyu Zhang","raw_affiliation_strings":["College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China","institution_ids":["https://openalex.org/I2800710378"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108951491","display_name":"Min Zhu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2800710378","display_name":"Naval University of Engineering","ror":"https://ror.org/056vyez31","country_code":"CN","type":"education","lineage":["https://openalex.org/I2800710378"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Min Zhu","raw_affiliation_strings":["College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China","institution_ids":["https://openalex.org/I2800710378"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100340337","display_name":"Huang Huang","orcid":"https://orcid.org/0000-0002-8662-6973","observed_orcids":["https://orcid.org/0000-0002-8662-6973"]},"institutions":[{"id":"https://openalex.org/I2800710378","display_name":"Naval University of Engineering","ror":"https://ror.org/056vyez31","country_code":"CN","type":"education","lineage":["https://openalex.org/I2800710378"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Huang Huang","raw_affiliation_strings":["College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China","institution_ids":["https://openalex.org/I2800710378"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114196486","display_name":"Longfei Pu","orcid":"https://orcid.org/0009-0000-5657-2727","observed_orcids":["https://orcid.org/0009-0000-5657-2727"]},"institutions":[{"id":"https://openalex.org/I2800710378","display_name":"Naval University of Engineering","ror":"https://ror.org/056vyez31","country_code":"CN","type":"education","lineage":["https://openalex.org/I2800710378"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Longfei Pu","raw_affiliation_strings":["College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China","institution_ids":["https://openalex.org/I2800710378"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114196487","display_name":"Chengxuan Peng","orcid":"https://orcid.org/0009-0003-5030-0853","observed_orcids":["https://orcid.org/0009-0003-5030-0853"]},"institutions":[{"id":"https://openalex.org/I2800710378","display_name":"Naval University of Engineering","ror":"https://ror.org/056vyez31","country_code":"CN","type":"education","lineage":["https://openalex.org/I2800710378"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chengxuan Peng","raw_affiliation_strings":["College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China","institution_ids":["https://openalex.org/I2800710378"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058882797","display_name":"Longxian Li","orcid":"https://orcid.org/0000-0002-2694-171X","observed_orcids":["https://orcid.org/0000-0002-2694-171X"]},"institutions":[{"id":"https://openalex.org/I2800710378","display_name":"Naval University of Engineering","ror":"https://ror.org/056vyez31","country_code":"CN","type":"education","lineage":["https://openalex.org/I2800710378"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Longxian Li","raw_affiliation_strings":["College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China","institution_ids":["https://openalex.org/I2800710378"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Zijian Wang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I2800710378","display_name":"Naval University of Engineering","ror":"https://ror.org/056vyez31","country_code":"CN","type":"education","lineage":["https://openalex.org/I2800710378"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zijian Wang","raw_affiliation_strings":["College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China","institution_ids":["https://openalex.org/I2800710378"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069878827","display_name":"Boxuan Li","orcid":"https://orcid.org/0000-0001-9510-1098","observed_orcids":["https://orcid.org/0000-0001-9510-1098","https://orcid.org/0000-0001-9474-6265"]},"institutions":[{"id":"https://openalex.org/I2800710378","display_name":"Naval University of Engineering","ror":"https://ror.org/056vyez31","country_code":"CN","type":"education","lineage":["https://openalex.org/I2800710378"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Boxuan Li","raw_affiliation_strings":["College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Nuclear Science and Technology, Naval University of Engineering, Wuhan 430030, China","institution_ids":["https://openalex.org/I2800710378"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5100340337","https://openalex.org/A5108951491"],"corresponding_institution_ids":["https://openalex.org/I2800710378"],"apc_list":{"value":2600,"currency":"CHF","value_usd":3137},"apc_paid":{"value":2600,"currency":"CHF","value_usd":3137},"fwci":1.0379,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.66825266,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":95},"biblio":{"volume":"19","issue":"17","first_page":"3708","last_page":"3708"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11242","display_name":"Nuclear Materials and Properties","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11242","display_name":"Nuclear Materials and Properties","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10973","display_name":"Radioactive element chemistry and processing","score":0.00039999998989515007,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10592","display_name":"Fusion materials and technologies","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"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/uranium-nitride","display_name":"uranium nitride","score":0.996999979019165},{"id":"https://openalex.org/keywords/oxygen-adsorption","display_name":"oxygen adsorption","score":0.7910000085830688},{"id":"https://openalex.org/keywords/surface-oxidation","display_name":"surface oxidation","score":0.5059999823570251},{"id":"https://openalex.org/keywords/dissociative-adsorption","display_name":"dissociative adsorption","score":0.8270000219345093},{"id":"https://openalex.org/keywords/surface-work-function","display_name":"surface work function","score":0.7379999756813049},{"id":"https://openalex.org/keywords/adsorption-sites","display_name":"adsorption sites","score":0.656000018119812},{"id":"https://openalex.org/keywords/surface-corrosion","display_name":"surface corrosion","score":0.765999972820282},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.5059999823570251}],"concepts":[{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.8136000037193298},{"id":"https://openalex.org/C33790079","wikidata":"https://www.wikidata.org/wiki/Q899417","display_name":"Chemisorption","level":3,"score":0.7631000280380249},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7222999930381775},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5889000296592712},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.5830000042915344},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.47920000553131104},{"id":"https://openalex.org/C53964469","wikidata":"https://www.wikidata.org/wiki/Q230895","display_name":"Density of states","level":2,"score":0.47609999775886536},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4697999954223633},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.46320000290870667},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.45249998569488525},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4422000050544739},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.4408000111579895},{"id":"https://openalex.org/C540031477","wikidata":"https://www.wikidata.org/wiki/Q629","display_name":"Oxygen","level":2,"score":0.4018000066280365},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.3862999975681305},{"id":"https://openalex.org/C150708132","wikidata":"https://www.wikidata.org/wiki/Q744771","display_name":"Charge density","level":2,"score":0.3785000145435333},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3619000017642975},{"id":"https://openalex.org/C194760766","wikidata":"https://www.wikidata.org/wiki/Q410851","display_name":"Nitride","level":3,"score":0.3481999933719635},{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.31869998574256897},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.31619998812675476},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.30000001192092896},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.29789999127388},{"id":"https://openalex.org/C52266145","wikidata":"https://www.wikidata.org/wiki/Q1638091","display_name":"Self-ionization of water","level":3,"score":0.2851000130176544},{"id":"https://openalex.org/C3044715","wikidata":"https://www.wikidata.org/wiki/Q3952437","display_name":"Bond cleavage","level":3,"score":0.2799000144004822},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.2791000008583069},{"id":"https://openalex.org/C124600460","wikidata":"https://www.wikidata.org/wiki/Q842809","display_name":"Bond order","level":4,"score":0.27059999108314514},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.26269999146461487},{"id":"https://openalex.org/C131540310","wikidata":"https://www.wikidata.org/wiki/Q907564","display_name":"Conductivity","level":2,"score":0.2612999975681305},{"id":"https://openalex.org/C2779758070","wikidata":"https://www.wikidata.org/wiki/Q1568187","display_name":"Sticking probability","level":4,"score":0.259799987077713},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.25929999351501465},{"id":"https://openalex.org/C2780050857","wikidata":"https://www.wikidata.org/wiki/Q354417","display_name":"Physisorption","level":3,"score":0.25769999623298645},{"id":"https://openalex.org/C159096172","wikidata":"https://www.wikidata.org/wiki/Q2914535","display_name":"Bond strength","level":4,"score":0.2558000087738037}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.3390/ma19173708","doi":"https://doi.org/10.3390/ma19173708","is_oa":true,"landing_page_url":"https://doi.org/10.3390/ma19173708","pdf_url":null,"source":{"id":"https://openalex.org/S18714766","display_name":"Materials","issn_l":"1996-1944","issn":["1996-1944"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Materials","raw_type":"journal-article"},{"id":"pmh:oai:pubmedcentral.nih.gov:13567312","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13567312/","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13567312/pdf/materials-19-03708.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":"Materials (Basel)","raw_type":"Text"},{"id":"pmid:42738145","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42738145","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":"Materials (Basel, Switzerland)","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.3390/ma19173708","doi":"https://doi.org/10.3390/ma19173708","is_oa":true,"landing_page_url":"https://doi.org/10.3390/ma19173708","pdf_url":null,"source":{"id":"https://openalex.org/S18714766","display_name":"Materials","issn_l":"1996-1944","issn":["1996-1944"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Materials","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7204929239.pdf","grobid_xml":"https://content.openalex.org/works/W7204929239.grobid-xml"},"referenced_works_count":42,"referenced_works":["https://openalex.org/W1969780719","https://openalex.org/W1981368803","https://openalex.org/W2002432538","https://openalex.org/W2007395042","https://openalex.org/W2039535991","https://openalex.org/W2045062225","https://openalex.org/W2054704030","https://openalex.org/W2064807075","https://openalex.org/W2075068255","https://openalex.org/W2082448043","https://openalex.org/W2083222334","https://openalex.org/W2084954717","https://openalex.org/W2110798152","https://openalex.org/W2118221163","https://openalex.org/W2150687058","https://openalex.org/W2327630713","https://openalex.org/W2417494720","https://openalex.org/W2598299484","https://openalex.org/W2618598663","https://openalex.org/W2774645428","https://openalex.org/W2809056450","https://openalex.org/W2902961452","https://openalex.org/W2911228052","https://openalex.org/W2965791849","https://openalex.org/W2996879369","https://openalex.org/W3010921375","https://openalex.org/W3011194621","https://openalex.org/W3130952527","https://openalex.org/W3136331475","https://openalex.org/W3159063755","https://openalex.org/W3185761027","https://openalex.org/W4200431130","https://openalex.org/W4239469320","https://openalex.org/W4309921711","https://openalex.org/W4393320705","https://openalex.org/W4400293872","https://openalex.org/W4400942471","https://openalex.org/W4409662214","https://openalex.org/W4411992465","https://openalex.org/W4412557858","https://openalex.org/W4413342491","https://openalex.org/W7153513239"],"related_works":["https://openalex.org/W7120974467","https://openalex.org/W2620564683","https://openalex.org/W2118221163","https://openalex.org/W2406627646","https://openalex.org/W2075068255","https://openalex.org/W4309921711","https://openalex.org/W2290634654","https://openalex.org/W3010921375","https://openalex.org/W2084954717","https://openalex.org/W4239469320"],"abstract_inverted_index":{"Uranium":[0],"nitride":[1],"(UN)":[2],"is":[3,141,212,289,306,331],"considered":[4],"a":[5,136],"promising":[6],"candidate":[7],"material":[8],"for":[9,348,361],"advanced":[10],"nuclear":[11,368],"fuels":[12],"in":[13,36,333],"Generation":[14],"IV":[15],"reactors":[16],"due":[17],"to":[18,57,131,191,292],"its":[19,41],"high":[20],"thermal":[21],"conductivity":[22],"and":[23,62,68,75,100,149,169,263,270,304,314,357],"excellent":[24],"fission":[25],"product":[26],"retention":[27],"capability.":[28],"However,":[29],"the":[30,60,72,83,126,144,175,180,205,234,241,245,257,261,277,286,300,334,350,362],"surface":[31,90,159,181,279,288,363],"corrosion":[32],"behavior":[33],"of":[34,65,89,95,135,187,199,204,231,240,260,276,297,336,354,366],"UN":[35,120,355],"oxygen-containing":[37],"environments":[38],"severely":[39],"limits":[40],"practical":[42],"application.":[43],"In":[44,295],"this":[45],"work,":[46],"first-principles":[47],"calculations":[48],"based":[49],"on":[50,71,117,157,244],"density":[51,94,102],"functional":[52],"theory":[53],"(DFT)":[54],"were":[55,85],"employed":[56],"systematically":[58],"investigate":[59],"adsorption":[61,84,155,176,185,210],"dissociation":[63],"behaviors":[64],"O2":[66,109,200],"molecules":[67,110],"O":[69,188,208,236,254,303,338],"atoms":[70,189],"UN(100),":[73],"(110),":[74],"(111)":[76,278,287],"surfaces.":[77],"The":[78,104,152,184,202,317],"electronic":[79],"structure":[80,243,249],"mechanisms":[81],"underlying":[82],"elucidated":[86],"through":[87,322],"analysis":[88,250],"work":[91,258],"function,":[92],"projected":[93],"states":[96],"(PDOS),":[97],"Bader":[98],"charge,":[99],"charge":[101],"difference.":[103],"calculated":[105],"results":[106],"show":[107],"that":[108,230,252,275,285],"undergo":[111],"thermodynamically":[112],"highly":[113],"favorable":[114],"dissociative":[115],"chemisorption":[116],"all":[118],"three":[119],"surfaces":[121,265,356],"at":[122],"0":[123],"K,":[124],"with":[125,174,325],"O\u2013O":[127],"bond":[128],"length":[129],"stretched":[130],"1.44\u20131.50":[132],"\u00c5,":[133],"characteristic":[134],"peroxo-like":[137],"(O22\u2212)":[138],"species,":[139],"which":[140,227],"intermediate":[142],"between":[143,302,312],"superoxide":[145],"(O2\u2212,":[146],"~1.33":[147],"\u00c5)":[148],"complete":[150],"dissociation.":[151],"most":[153,206],"stable":[154,207],"configurations":[156],"each":[158],"are:":[160],"(100)-H":[161,218],"site":[162,166,171,214,219,224],"(\u22124.05":[163],"eV),":[164,168,173,226],"(110)-B(2)":[165,213],"(\u22124.81":[167],"(111)-H":[170],"(\u22125.03":[172],"strength":[177],"governed":[178],"by":[179,267,281,309],"coordination":[182],"environment.":[183],"energies":[186],"(\u22124.5":[190],"\u22128.2":[192],"eV)":[193,216,221],"are":[194],"significantly":[195],"higher":[196],"than":[197],"those":[198],"molecules.":[201],"order":[203],"atom":[209,237,255,339],"sites":[211],"(\u22128.22":[215],">":[217,222],"(\u22126.97":[220],"(111)-T(U)":[223],"(\u22125.09":[225],"differs":[228],"from":[229],"O2,":[232],"revealing":[233],"efficient":[235],"trapping":[238],"effect":[239],"groove":[242],"(110)":[246,264],"surface.":[247],"Electronic":[248],"indicates":[251],"upon":[253],"adsorption,":[256],"functions":[259],"(100)":[262],"increase":[266],"0.62":[268],"eV":[269],"0.39":[271],"eV,":[272,283],"respectively,":[273],"while":[274,327],"decreases":[280],"0.57":[282],"suggesting":[284],"more":[290],"susceptible":[291],"further":[293],"oxidation.":[294],"terms":[296],"bonding":[298],"mechanisms,":[299],"interaction":[301],"U":[305],"primarily":[307],"dominated":[308],"p\u2013d":[310],"hybridization":[311,330],"O-2p":[313],"U-6d":[315],"orbitals.":[316],"U-5f":[318],"orbital":[319],"participates":[320],"indirectly":[321],"f\u2013d":[323],"coupling":[324],"U-6d,":[326],"direct":[328],"p\u2013f":[329],"enhanced":[332],"case":[335],"isolated":[337],"adsorption.":[340],"This":[341],"study":[342],"provides":[343],"an":[344],"atomic-scale":[345],"theoretical":[346],"basis":[347],"understanding":[349],"initial":[351],"oxidation":[352],"mechanism":[353],"offers":[358],"important":[359],"guidance":[360],"protection":[364],"design":[365],"UN-based":[367],"fuels.":[369]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2026-09-02T00:00:00"}
