{"id":"https://openalex.org/W7204993968","doi":"https://doi.org/10.26434/chemrxiv.15008182/v1","title":"Nonequilibrium Electronic Response Modes Link Excitation Energy to Catalytic Reactivity","display_name":"Nonequilibrium Electronic Response Modes Link Excitation Energy to Catalytic Reactivity","publication_year":2026,"publication_date":"2026-09-01","ids":{"openalex":"https://openalex.org/W7204993968","doi":"https://doi.org/10.26434/chemrxiv.15008182/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15008182/v1","doi":"https://doi.org/10.26434/chemrxiv.15008182/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008182/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.26434/chemrxiv.15008182/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101572941","display_name":"Mengru Li","orcid":"https://orcid.org/0009-0009-9530-3293","observed_orcids":["https://orcid.org/0009-0009-9530-3293","https://orcid.org/0000-0003-4955-0954"]},"institutions":[{"id":"https://openalex.org/I76214153","display_name":"Lanzhou University","ror":"https://ror.org/01mkqqe32","country_code":"CN","type":"education","lineage":["https://openalex.org/I76214153"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mengru Li","raw_affiliation_strings":["Key Laboratory of Advanced Catalysis; State Key Laboratory of Natural Product Chemistry, College of Chemistry and Chemical Engineering","Lanzhou University"],"raw_orcid":"https://orcid.org/0009-0009-9530-3293","affiliations":[{"raw_affiliation_string":"Key Laboratory of Advanced Catalysis; State Key Laboratory of Natural Product Chemistry, College of Chemistry and Chemical Engineering","institution_ids":[]},{"raw_affiliation_string":"Lanzhou University","institution_ids":["https://openalex.org/I76214153"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5133167928","display_name":"Hao Wang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I76214153","display_name":"Lanzhou University","ror":"https://ror.org/01mkqqe32","country_code":"CN","type":"education","lineage":["https://openalex.org/I76214153"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hao Wang","raw_affiliation_strings":["Key Laboratory of Advanced Catalysis; State Key Laboratory of Natural Product Chemistry, College of Chemistry and Chemical Engineering","Lanzhou University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of Advanced Catalysis; State Key Laboratory of Natural Product Chemistry, College of Chemistry and Chemical Engineering","institution_ids":[]},{"raw_affiliation_string":"Lanzhou University","institution_ids":["https://openalex.org/I76214153"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070935846","display_name":"Hui Yin","orcid":"https://orcid.org/0000-0002-3056-4048","observed_orcids":["https://orcid.org/0000-0002-3056-4048"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hui Yin","raw_affiliation_strings":["Yunnan Precious Metal Laboratory Co., Ltd"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Yunnan Precious Metal Laboratory Co., Ltd","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.6323000192642212,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.6323000192642212,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.29350000619888306,"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/T10078","display_name":"Advanced Photocatalysis Techniques","score":0.025100000202655792,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/photoinduced-catalysis","display_name":"photoinduced catalysis","score":0.6740000247955322},{"id":"https://openalex.org/keywords/excitation-energy-dependence","display_name":"excitation energy dependence","score":0.8429999947547913},{"id":"https://openalex.org/keywords/hydrogen-dissociation","display_name":"hydrogen dissociation","score":0.8989999890327454},{"id":"https://openalex.org/keywords/cu-zno-interface","display_name":"Cu-ZnO interface","score":0.8640000224113464},{"id":"https://openalex.org/keywords/oxygen-dissociation","display_name":"oxygen dissociation","score":0.7689999938011169},{"id":"https://openalex.org/keywords/bond-activation","display_name":"bond activation","score":0.8489999771118164}],"concepts":[{"id":"https://openalex.org/C83581075","wikidata":"https://www.wikidata.org/wiki/Q1361503","display_name":"Excitation","level":2,"score":0.7401000261306763},{"id":"https://openalex.org/C74859849","wikidata":"https://www.wikidata.org/wiki/Q2466686","display_name":"Non-equilibrium thermodynamics","level":2,"score":0.6966999769210815},{"id":"https://openalex.org/C74080474","wikidata":"https://www.wikidata.org/wiki/Q7305975","display_name":"Redistribution (election)","level":3,"score":0.6111999750137329},{"id":"https://openalex.org/C191952053","wikidata":"https://www.wikidata.org/wiki/Q15119237","display_name":"Dopant","level":3,"score":0.5259000062942505},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.5133000016212463},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.506600022315979},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.5065000057220459},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.44369998574256897},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3828999996185303},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37770000100135803},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.3693999946117401},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.36239999532699585},{"id":"https://openalex.org/C2776029896","wikidata":"https://www.wikidata.org/wiki/Q3935810","display_name":"Relaxation (psychology)","level":2,"score":0.33000001311302185},{"id":"https://openalex.org/C57863236","wikidata":"https://www.wikidata.org/wiki/Q1130571","display_name":"Doping","level":2,"score":0.3255000114440918},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.321399986743927},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.3050999939441681},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.2971999943256378},{"id":"https://openalex.org/C95121573","wikidata":"https://www.wikidata.org/wiki/Q190474","display_name":"Activation energy","level":2,"score":0.27149999141693115},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.2700999975204468},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.2515999972820282}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15008182/v1","doi":"https://doi.org/10.26434/chemrxiv.15008182/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008182/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15008182/v1","doi":"https://doi.org/10.26434/chemrxiv.15008182/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008182/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7220857164","https://openalex.org/W7214125514","https://openalex.org/W7169842749","https://openalex.org/W2781746672","https://openalex.org/W7167939150","https://openalex.org/W4408350946","https://openalex.org/W2016628925","https://openalex.org/W7143373526","https://openalex.org/W2897291804","https://openalex.org/W4321211860"],"abstract_inverted_index":{"Illumination":[0],"can":[1],"promote":[2],"or":[3,99],"inhibit":[4],"catalytic":[5,105],"reactions,":[6],"yet":[7],"the":[8,94,107,118],"origin":[9],"of":[10,77,96],"their":[11],"excitation-energy":[12,35],"dependence":[13],"remains":[14],"unclear.":[15],"Here,":[16],"constrained":[17],"\u0394SCF":[18],"calculations":[19],"and":[20,22,65,114,120],"spin-":[21],"k-resolved":[23],"wavefunction-overlap":[24],"tracking":[25],"are":[26],"used":[27],"to":[28,55,117,124],"follow":[29],"nonequilibrium":[30],"electronic":[31],"configurations":[32,50,57],"across":[33],"four":[34],"intervals":[36],"along":[37],"H2-dissociation":[38],"pathways":[39],"at":[40,51,58],"doped":[41],"Cu/ZnO":[42],"interfaces.":[43],"The":[44],"preferred":[45],"pathway":[46],"switches":[47],"from":[48],"final-state-referenced":[49],"low":[52],"excitation":[53,91],"energies":[54,64],"initial-state-referenced":[56],"higher":[59],"energies,":[60],"with":[61],"dopant-dependent":[62],"crossover":[63],"nonmonotonic":[66],"barrier":[67],"responses.":[68],"Metal-site":[69],"dopants":[70,83],"regulate":[71],"reactivity":[72],"primarily":[73],"through":[74,85],"excitation-induced":[75],"reconstruction":[76],"collective":[78],"metal-H":[79],"bonding,":[80,98],"whereas":[81],"support-site":[82],"act":[84],"pathway-dependent":[86],"interfacial":[87,132],"spin":[88,100],"redistribution.":[89],"Neither":[90],"energy":[92],"nor":[93],"magnitude":[95],"charge,":[97],"redistribution":[101],"alone":[102],"universally":[103],"predicts":[104],"promotion;":[106],"response":[108],"depends":[109],"on":[110],"its":[111],"direction,":[112],"localization,":[113],"differential":[115],"coupling":[116],"initial":[119],"transition":[121],"states.":[122],"Application":[123],"Ag-mediated":[125],"O2":[126],"dissociation":[127],"further":[128],"demonstrates":[129],"that":[130],"population-dependent":[131],"reorganization,":[133],"rather":[134],"than":[135],"net":[136],"adsorbate":[137],"charge":[138],"alone,":[139],"controls":[140],"bond":[141],"activation.":[142]},"counts_by_year":[],"updated_date":"2026-11-09T13:22:03.289127","created_date":"2026-09-02T00:00:00"}
