{"id":"https://openalex.org/W7224943117","doi":"https://doi.org/10.1021/jacs.6c12929","title":"Dynamic Site Heterogeneity in Nanoparticle Catalysis from Hierarchical Machine Learning","display_name":"Dynamic Site Heterogeneity in Nanoparticle Catalysis from Hierarchical Machine Learning","publication_year":2026,"publication_date":"2026-10-30","ids":{"openalex":"https://openalex.org/W7224943117","doi":"https://doi.org/10.1021/jacs.6c12929"},"language":"en","primary_location":{"id":"doi:10.1021/jacs.6c12929","doi":"https://doi.org/10.1021/jacs.6c12929","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jacs.6c12929","pdf_url":null,"source":{"id":"https://openalex.org/S111155417","display_name":"Journal of the American Chemical Society","issn_l":"0002-7863","issn":["0002-7863","1520-5126","1943-2984"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-3","medline","norway-2","poland-200","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of the American Chemical Society","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5128053282","display_name":"Dongxiao Chen","orcid":"https://orcid.org/0009-0004-2567-3225","observed_orcids":["https://orcid.org/0009-0004-2567-3225"]},"institutions":[{"id":"https://openalex.org/I2803209242","display_name":"University of California System","ror":"https://ror.org/00pjdza24","country_code":"US","type":"education","lineage":["https://openalex.org/I2803209242"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dongxiao Chen","raw_affiliation_strings":["University of California , , , ,"],"raw_orcid":"https://orcid.org/0009-0004-2567-3225","affiliations":[{"raw_affiliation_string":"University of California , , , ,","institution_ids":["https://openalex.org/I2803209242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136684718","display_name":"Qian-Yu Liu","orcid":"https://orcid.org/0009-0006-1141-4112","observed_orcids":["https://orcid.org/0009-0006-1141-4112"]},"institutions":[{"id":"https://openalex.org/I2803209242","display_name":"University of California System","ror":"https://ror.org/00pjdza24","country_code":"US","type":"education","lineage":["https://openalex.org/I2803209242"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Qian-Yu Liu","raw_affiliation_strings":["University of California , , , ,"],"raw_orcid":"https://orcid.org/0009-0006-1141-4112","affiliations":[{"raw_affiliation_string":"University of California , , , ,","institution_ids":["https://openalex.org/I2803209242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028424510","display_name":"Dongfang Cheng","orcid":"https://orcid.org/0000-0003-3509-699X","observed_orcids":["https://orcid.org/0000-0003-3509-699X"]},"institutions":[{"id":"https://openalex.org/I2803209242","display_name":"University of California System","ror":"https://ror.org/00pjdza24","country_code":"US","type":"education","lineage":["https://openalex.org/I2803209242"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dongfang Cheng","raw_affiliation_strings":["University of California , , , ,"],"raw_orcid":"https://orcid.org/0000-0003-3509-699X","affiliations":[{"raw_affiliation_string":"University of California , , , ,","institution_ids":["https://openalex.org/I2803209242"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025258970","display_name":"Philippe Sautet","orcid":"https://orcid.org/0000-0002-8444-3348","observed_orcids":["https://orcid.org/0000-0002-8444-3348"]},"institutions":[{"id":"https://openalex.org/I2803209242","display_name":"University of California System","ror":"https://ror.org/00pjdza24","country_code":"US","type":"education","lineage":["https://openalex.org/I2803209242"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Philippe Sautet","raw_affiliation_strings":["University of California , , , ,"],"raw_orcid":"https://orcid.org/0000-0002-8444-3348","affiliations":[{"raw_affiliation_string":"University of California , , , ,","institution_ids":["https://openalex.org/I2803209242"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5025258970"],"corresponding_institution_ids":["https://openalex.org/I2803209242"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.68653954,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.3871999979019165,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.3871999979019165,"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/T10192","display_name":"Catalytic Processes in Materials Science","score":0.29910001158714294,"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/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.28999999165534973,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/site-heterogeneity","display_name":"site heterogeneity","score":0.8949999809265137},{"id":"https://openalex.org/keywords/nanocatalysis","display_name":"nanocatalysis","score":0.9200000166893005},{"id":"https://openalex.org/keywords/propane-dehydrogenation","display_name":"propane dehydrogenation","score":0.8299999833106995},{"id":"https://openalex.org/keywords/platinum-nanoparticles","display_name":"platinum nanoparticles","score":0.9570000171661377},{"id":"https://openalex.org/keywords/hierarchical-machine-learning","display_name":"hierarchical machine learning","score":0.7429999709129333},{"id":"https://openalex.org/keywords/c-h-bond-cleavage","display_name":"C-H bond cleavage","score":0.7179999947547913},{"id":"https://openalex.org/keywords/wulff-construction","display_name":"Wulff construction","score":0.7699999809265137},{"id":"https://openalex.org/keywords/size-effect","display_name":"size effect","score":0.6700000166893005},{"id":"https://openalex.org/keywords/molecular-dynamics-trajectories","display_name":"molecular dynamics trajectories","score":0.5690000057220459},{"id":"https://openalex.org/keywords/ensemble-averaging","display_name":"ensemble averaging","score":0.4129999876022339},{"id":"https://openalex.org/keywords/heterogeneous-catalysis","display_name":"heterogeneous catalysis","score":0.4819999933242798}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7358999848365784},{"id":"https://openalex.org/C155672457","wikidata":"https://www.wikidata.org/wiki/Q61231","display_name":"Nanoparticle","level":2,"score":0.7008000016212463},{"id":"https://openalex.org/C89464430","wikidata":"https://www.wikidata.org/wiki/Q849516","display_name":"Metastability","level":2,"score":0.6284999847412109},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.5817999839782715},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4986000061035156},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.45419999957084656},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.43560001254081726},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.4259999990463257},{"id":"https://openalex.org/C119889771","wikidata":"https://www.wikidata.org/wiki/Q898262","display_name":"Dehydrogenation","level":3,"score":0.42260000109672546},{"id":"https://openalex.org/C2776345496","wikidata":"https://www.wikidata.org/wiki/Q131189","display_name":"Propane","level":2,"score":0.4004000127315521},{"id":"https://openalex.org/C175583648","wikidata":"https://www.wikidata.org/wiki/Q903156","display_name":"Heterogeneous catalysis","level":3,"score":0.37689998745918274},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.3723999857902527},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3571999967098236},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3237999975681305},{"id":"https://openalex.org/C37798101","wikidata":"https://www.wikidata.org/wiki/Q7300259","display_name":"Reaction dynamics","level":3,"score":0.3068999946117401},{"id":"https://openalex.org/C66114498","wikidata":"https://www.wikidata.org/wiki/Q1466348","display_name":"Water-gas shift reaction","level":3,"score":0.29840001463890076},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.27730000019073486},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.2759000062942505},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.26980000734329224},{"id":"https://openalex.org/C55005982","wikidata":"https://www.wikidata.org/wiki/Q3902709","display_name":"Picosecond","level":3,"score":0.2567000091075897}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jacs.6c12929","doi":"https://doi.org/10.1021/jacs.6c12929","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jacs.6c12929","pdf_url":null,"source":{"id":"https://openalex.org/S111155417","display_name":"Journal of the American Chemical Society","issn_l":"0002-7863","issn":["0002-7863","1520-5126","1943-2984"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-3","medline","norway-2","poland-200","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of the American Chemical Society","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":68,"referenced_works":["https://openalex.org/W1970920714","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1985722053","https://openalex.org/W1991794210","https://openalex.org/W1996923858","https://openalex.org/W2011377242","https://openalex.org/W2017196167","https://openalex.org/W2025444507","https://openalex.org/W2028056984","https://openalex.org/W2034213992","https://openalex.org/W2036113194","https://openalex.org/W2083222334","https://openalex.org/W2086957099","https://openalex.org/W2135046866","https://openalex.org/W2135412654","https://openalex.org/W2162393583","https://openalex.org/W2321297735","https://openalex.org/W2324747868","https://openalex.org/W2328928309","https://openalex.org/W2333598814","https://openalex.org/W2547447472","https://openalex.org/W2556972041","https://openalex.org/W2601081289","https://openalex.org/W2755322751","https://openalex.org/W2788158835","https://openalex.org/W2799311380","https://openalex.org/W2800322763","https://openalex.org/W2802178028","https://openalex.org/W2802791016","https://openalex.org/W2888688605","https://openalex.org/W2906931265","https://openalex.org/W2922173786","https://openalex.org/W2948583960","https://openalex.org/W2970276291","https://openalex.org/W2980843510","https://openalex.org/W3034412283","https://openalex.org/W3038025793","https://openalex.org/W3084103887","https://openalex.org/W3094317612","https://openalex.org/W3096230297","https://openalex.org/W3119697748","https://openalex.org/W3125366713","https://openalex.org/W3125476914","https://openalex.org/W3134359585","https://openalex.org/W3141927472","https://openalex.org/W3202393450","https://openalex.org/W3210084966","https://openalex.org/W3212168004","https://openalex.org/W4210372970","https://openalex.org/W4211220677","https://openalex.org/W4223589773","https://openalex.org/W4281561150","https://openalex.org/W4313652679","https://openalex.org/W4381309085","https://openalex.org/W4384925683","https://openalex.org/W4385771912","https://openalex.org/W4386216378","https://openalex.org/W4387013014","https://openalex.org/W4387949554","https://openalex.org/W4393160193","https://openalex.org/W4402534239","https://openalex.org/W4403245849","https://openalex.org/W4406474467","https://openalex.org/W4414424145","https://openalex.org/W4414500473","https://openalex.org/W4415905652","https://openalex.org/W7078426161"],"related_works":["https://openalex.org/W2746371905","https://openalex.org/W1949335783","https://openalex.org/W4415905336","https://openalex.org/W4237336941","https://openalex.org/W4402346377","https://openalex.org/W4402346358","https://openalex.org/W3217547508","https://openalex.org/W2671435041","https://openalex.org/W7112873586","https://openalex.org/W2501075194"],"abstract_inverted_index":{"Abstract":[0],"Identifying":[1],"the":[2,34,50,61,113,140,190,236],"activity":[3,89,127,145],"of":[4,52,70,80,94,122,143,178,238,243],"all":[5],"individual":[6,214],"surface":[7,196],"sites":[8,246],"on":[9,57,73,223],"catalytic":[10,54,114],"nanoparticles":[11,75,165],"is":[12],"challenging":[13],"but":[14,166],"critical":[15],"for":[16,20,163,193],"heterogeneous":[17,88,249],"catalysts,":[18],"especially":[19],"understanding":[21],"site":[22,144],"heterogeneity.":[23,147],"Here,":[24],"we":[25],"developed":[26],"a":[27,67,78,84,91,119,156,185,194,204,224,231,241],"hierarchical":[28],"machine":[29],"learning":[30],"approach":[31,233],"that":[32,213],"links":[33],"atomic":[35],"local":[36],"environment":[37],"to":[38,63,77,209,234,247],"both":[39],"energy":[40],"and":[41,87,101,128,146,175,220,250],"reaction":[42,68,191],"barrier":[43,187,205],"predictions":[44],"with":[45,90,203],"similar":[46],"computational":[47],"costs,":[48],"opening":[49],"feasibility":[51],"extensive":[53],"reactivity":[55],"exploration":[56],"nanoparticle":[58],"catalysts.":[59],"Applying":[60],"methodology":[62],"propane":[64,95],"dehydrogenation":[65],"at":[66,189],"temperature":[69,192],"973":[71],"K":[72],"Pt":[74,197],"up":[76,208],"size":[79,129],"5":[81],"nm":[82],"revealed":[83],"highly":[85,103,248],"dynamic":[86,141],"wide":[92],"distribution":[93],"C\u2013H":[96],"cleavage":[97],"barriers":[98],"(0.5\u20131.3":[99],"eV)":[100],"rare":[102],"active":[104,219,245],"or":[105],"inactive":[106,221],"sites.":[107,180,254],"Conventional":[108],"global":[109],"optimization":[110],"methods":[111],"underestimate":[112],"activity,":[115],"even":[116],"by":[117,133,207],"considering":[118],"large":[120],"set":[121],"metastable":[123,179],"structures.":[124],"Instead,":[125],"accurate":[126],"effect":[130],"trend":[131],"emerge":[132],"using":[134],"ensemble-averaged":[135],"molecular":[136],"dynamics":[137,174],"trajectories,":[138],"emphasizing":[139],"nature":[142],"Notably,":[148],"classical":[149],"polyhedral":[150],"models,":[151],"like":[152],"those":[153],"obtained":[154],"from":[155,240],"Wulff":[157],"construction,":[158],"can":[159,216],"predict":[160],"correct":[161],"trends":[162],"larger":[164],"do":[167],"so":[168],"through":[169],"error":[170],"cancellation":[171],"between":[172,218],"missing":[173],"overestimating":[176],"probabilities":[177],"Furthermore,":[181],"our":[182],"simulations":[183],"reveal":[184],"fast":[186,251],"fluctuation":[188],"given":[195],"atom":[198],"within":[199],"100":[200],"ps":[201],"trajectories":[202],"shift":[206,235],"0.8":[210],"eV,":[211],"indicating":[212],"atoms":[215],"switch":[217],"states":[222],"picosecond":[225],"time":[226],"scale.":[227],"This":[228],"work":[229],"provides":[230],"feasible":[232],"views":[237],"catalysts":[239],"combination":[242],"static":[244],"dynamically":[252],"evolving":[253]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-10-31T00:00:00"}
