{"id":"https://openalex.org/W2403333583","doi":"https://doi.org/10.1021/acs.jpcc.6b01288","title":"First-Principles Predictions of Structure\u2013Function Relationships of Graphene-Supported Platinum Nanoclusters","display_name":"First-Principles Predictions of Structure\u2013Function Relationships of Graphene-Supported Platinum Nanoclusters","publication_year":2016,"publication_date":"2016-05-19","ids":{"openalex":"https://openalex.org/W2403333583","doi":"https://doi.org/10.1021/acs.jpcc.6b01288","mag":"2403333583"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpcc.6b01288","doi":"https://doi.org/10.1021/acs.jpcc.6b01288","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcc.6b01288","pdf_url":null,"source":{"id":"https://openalex.org/S95739953","display_name":"The Journal of Physical Chemistry C","issn_l":"1932-7447","issn":["1932-7447","1932-7455"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","ki-jl-1","norway-1","poland-140","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":"The Journal of Physical Chemistry C","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5112256680","display_name":"Hongbo Shi","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I24603500","display_name":"University of Massachusetts Amherst","ror":"https://ror.org/0072zz521","country_code":"US","type":"education","lineage":["https://openalex.org/I24603500"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Hongbo Shi","raw_affiliation_strings":["Department of Chemical Engineering, \u2021Department of Chemistry, and \u00a7Department of\rMechanical and Industrial Engineering, University of Massachusetts Amherst, Amherst, Massachusetts 01003, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, \u2021Department of Chemistry, and \u00a7Department of\rMechanical and Industrial Engineering, University of Massachusetts Amherst, Amherst, Massachusetts 01003, United States","institution_ids":["https://openalex.org/I24603500"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075368706","display_name":"Scott M. Auerbach","orcid":"https://orcid.org/0000-0001-8598-3082","observed_orcids":["https://orcid.org/0000-0001-8598-3082","https://orcid.org/0000-0003-1380-3809"]},"institutions":[{"id":"https://openalex.org/I24603500","display_name":"University of Massachusetts Amherst","ror":"https://ror.org/0072zz521","country_code":"US","type":"education","lineage":["https://openalex.org/I24603500"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Scott M. Auerbach","raw_affiliation_strings":["Department of Chemical Engineering, \u2021Department of Chemistry, and \u00a7Department of\rMechanical and Industrial Engineering, University of Massachusetts Amherst, Amherst, Massachusetts 01003, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, \u2021Department of Chemistry, and \u00a7Department of\rMechanical and Industrial Engineering, University of Massachusetts Amherst, Amherst, Massachusetts 01003, United States","institution_ids":["https://openalex.org/I24603500"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5011724816","display_name":"Ashwin Ramasubramaniam","orcid":"https://orcid.org/0000-0001-6595-7442","observed_orcids":["https://orcid.org/0000-0001-6595-7442"]},"institutions":[{"id":"https://openalex.org/I24603500","display_name":"University of Massachusetts Amherst","ror":"https://ror.org/0072zz521","country_code":"US","type":"education","lineage":["https://openalex.org/I24603500"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Ashwin Ramasubramaniam","raw_affiliation_strings":["Department of Chemical Engineering, \u2021Department of Chemistry, and \u00a7Department of\rMechanical and Industrial Engineering, University of Massachusetts Amherst, Amherst, Massachusetts 01003, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, \u2021Department of Chemistry, and \u00a7Department of\rMechanical and Industrial Engineering, University of Massachusetts Amherst, Amherst, Massachusetts 01003, United States","institution_ids":["https://openalex.org/I24603500"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5011724816","https://openalex.org/A5075368706"],"corresponding_institution_ids":["https://openalex.org/I24603500"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":1.9995,"has_fulltext":false,"cited_by_count":51,"citation_normalized_percentile":{"value":0.85673687,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"120","issue":"22","first_page":"11899","last_page":"11909"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10030","display_name":"Electrocatalysts for Energy Conversion","score":0.8481000065803528,"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"}},"topics":[{"id":"https://openalex.org/T10030","display_name":"Electrocatalysts for Energy Conversion","score":0.8481000065803528,"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"}},{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.10339999943971634,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.01730000041425228,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/platinum-nanoclusters","display_name":"platinum nanoclusters","score":0.9570000171661377},{"id":"https://openalex.org/keywords/graphene-supported-catalysts","display_name":"graphene-supported catalysts","score":0.8650000095367432},{"id":"https://openalex.org/keywords/structure-function-relationship","display_name":"structure-function relationship","score":0.9570000171661377},{"id":"https://openalex.org/keywords/bond-order-potential","display_name":"bond-order potential","score":0.7179999947547913},{"id":"https://openalex.org/keywords/defective-graphene","display_name":"defective graphene","score":0.8560000061988831},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.48100000619888306},{"id":"https://openalex.org/keywords/d-band-center","display_name":"d-band center","score":0.996999979019165},{"id":"https://openalex.org/keywords/fuel-cell-electrocatalysts","display_name":"fuel cell catalysts","score":0.7839999794960022},{"id":"https://openalex.org/keywords/co-tolerance","display_name":"CO tolerance","score":0.8889999985694885},{"id":"https://openalex.org/keywords/cluster-size-effects","display_name":"cluster size effects","score":0.6399999856948853},{"id":"https://openalex.org/keywords/cluster-morphology","display_name":"cluster morphology","score":0.3659999966621399},{"id":"https://openalex.org/keywords/precious-metal-utilization","display_name":"precious metal utilization","score":0.5759999752044678}],"concepts":[{"id":"https://openalex.org/C2778402822","wikidata":"https://www.wikidata.org/wiki/Q22302226","display_name":"Nanoclusters","level":2,"score":0.8775273561477661},{"id":"https://openalex.org/C30080830","wikidata":"https://www.wikidata.org/wiki/Q169917","display_name":"Graphene","level":2,"score":0.8175877332687378},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6799346208572388},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5834641456604004},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5804892778396606},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.5574291348457336},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.5461469888687134},{"id":"https://openalex.org/C168568712","wikidata":"https://www.wikidata.org/wiki/Q909999","display_name":"Radius of gyration","level":3,"score":0.50654137134552},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.4691758453845978},{"id":"https://openalex.org/C518104683","wikidata":"https://www.wikidata.org/wiki/Q880","display_name":"Platinum","level":3,"score":0.46893051266670227},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.4388009309768677},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.4368158280849457},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4035441279411316},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.22498497366905212},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.21346938610076904},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.18605923652648926},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.10089218616485596},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.08985546231269836},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.07755234837532043},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acs.jpcc.6b01288","doi":"https://doi.org/10.1021/acs.jpcc.6b01288","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcc.6b01288","pdf_url":null,"source":{"id":"https://openalex.org/S95739953","display_name":"The Journal of Physical Chemistry C","issn_l":"1932-7447","issn":["1932-7447","1932-7455"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-2","ki-jl-1","norway-1","poland-140","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":"The Journal of Physical Chemistry C","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.5690000057220459}],"study_designs":[],"awards":[{"id":"https://openalex.org/G1108617038","display_name":"COMPUTATIONAL DESIGN OF GRAPHENE-NANOPARTICLE CATALYSTS","funder_award_id":"DESC0010610","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":80,"referenced_works":["https://openalex.org/W14508560","https://openalex.org/W110612784","https://openalex.org/W285902402","https://openalex.org/W1525774030","https://openalex.org/W1622312634","https://openalex.org/W1648879897","https://openalex.org/W1660660071","https://openalex.org/W1870181268","https://openalex.org/W1963818544","https://openalex.org/W1966097733","https://openalex.org/W1967784069","https://openalex.org/W1969707204","https://openalex.org/W1970127494","https://openalex.org/W1974126270","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1982032860","https://openalex.org/W1983329331","https://openalex.org/W1987255524","https://openalex.org/W1987921663","https://openalex.org/W1988108141","https://openalex.org/W1989735007","https://openalex.org/W1991559384","https://openalex.org/W1993207925","https://openalex.org/W2000056204","https://openalex.org/W2001567980","https://openalex.org/W2004141669","https://openalex.org/W2004226047","https://openalex.org/W2004921836","https://openalex.org/W2006307940","https://openalex.org/W2007395042","https://openalex.org/W2009390158","https://openalex.org/W2013797972","https://openalex.org/W2016366655","https://openalex.org/W2017562749","https://openalex.org/W2019465613","https://openalex.org/W2022085321","https://openalex.org/W2028717487","https://openalex.org/W2029689891","https://openalex.org/W2030009329","https://openalex.org/W2030677057","https://openalex.org/W2039492436","https://openalex.org/W2039763982","https://openalex.org/W2040958414","https://openalex.org/W2044051707","https://openalex.org/W2044793206","https://openalex.org/W2050157697","https://openalex.org/W2051469879","https://openalex.org/W2054051721","https://openalex.org/W2055050546","https://openalex.org/W2055639942","https://openalex.org/W2056413510","https://openalex.org/W2060311898","https://openalex.org/W2061186949","https://openalex.org/W2062121514","https://openalex.org/W2064071593","https://openalex.org/W2068726765","https://openalex.org/W2083222334","https://openalex.org/W2084375601","https://openalex.org/W2086302588","https://openalex.org/W2088248211","https://openalex.org/W2088415609","https://openalex.org/W2090030580","https://openalex.org/W2090135568","https://openalex.org/W2098099477","https://openalex.org/W2115229387","https://openalex.org/W2117894566","https://openalex.org/W2130172555","https://openalex.org/W2149568574","https://openalex.org/W2168122494","https://openalex.org/W2254560073","https://openalex.org/W2316982647","https://openalex.org/W2317468934","https://openalex.org/W2320520805","https://openalex.org/W2323284046","https://openalex.org/W2323774078","https://openalex.org/W2327353026","https://openalex.org/W2330020970","https://openalex.org/W2335779183","https://openalex.org/W2416639471"],"related_works":["https://openalex.org/W2330020970","https://openalex.org/W4245030904","https://openalex.org/W2327353026","https://openalex.org/W4323832769","https://openalex.org/W2012789945","https://openalex.org/W1156033619","https://openalex.org/W2286270318","https://openalex.org/W2898405032","https://openalex.org/W2247496471","https://openalex.org/W2025220813"],"abstract_inverted_index":{"Platinum-based":[0],"materials":[1],"play":[2],"an":[3],"important":[4],"role":[5],"as":[6,35,37,117,119,148],"electrocatalysts":[7,21],"in":[8,107,125,176,185,227],"energy":[9],"conversion":[10],"technologies.":[11],"Graphene-supported":[12],"Pt":[13,80,112,129,183,220],"nanoclusters":[14],"were":[15],"recently":[16],"found":[17],"to":[18,26,32,74,102,222,281],"be":[19],"promising":[20],"for":[22,181,198,215,238,256,266],"fuel-cell":[23],"applications":[24],"due":[25],"their":[27,38],"enhanced":[28],"activity":[29,241],"and":[30,68,131,156,242],"tolerance":[31],"CO":[33],"poisoning":[34,243],"well":[36,57,118],"long-term":[39],"stability":[40],"toward":[41],"sintering.":[42],"However,":[43],"structure\u2013function":[44,76],"relationships":[45,77],"that":[46,168],"underpin":[47],"the":[48,135,149,164,169,186,202,228,231,239,245],"improved":[49],"performance":[50],"of":[51,64,78,111,137,151,171,189,201,230,244,249,269],"these":[52],"catalysts":[53],"are":[54,141,279],"still":[55],"not":[56],"understood.":[58],"Here,":[59],"we":[60,210],"employ":[61],"a":[62,99,194,212,250],"combination":[63,248],"empirical":[65,94,252],"potential":[66,95],"simulations":[67],"density":[69],"functional":[70],"theory":[71],"(DFT)":[72],"calculations":[73,262],"investigate":[75],"small":[79,138,219],"N":[81,83,113],"(":[82],"=":[84],"2\u201380)":[85],"clusters":[86,114,130,178,184,221,272],"on":[87,115],"model":[88],"carbon":[89],"(graphene)":[90],"supports.":[91,122],"A":[92,160],"bond-order":[93],"is":[96,167,179],"employed":[97],"within":[98],"genetic":[100,254],"algorithm":[101,255],"go":[103],"beyond":[104],"local":[105],"optimizations":[106],"obtaining":[108],"minimum-energy":[109],"structures":[110],"pristine":[116],"defective":[120,223],"graphene":[121,126,224],"Point":[123],"defects":[124],"strongly":[127],"anchor":[128],"also":[132],"appreciably":[133],"affect":[134],"morphologies":[136],"clusters,":[139],"which":[140,192,235],"characterized":[142],"via":[143],"various":[144],"structural":[145,165,257],"metrics":[146],"such":[147],"radius":[150],"gyration,":[152],"average":[153,157],"bond":[154],"length,":[155],"coordination":[158],"number.":[159],"key":[161],"finding":[162],"from":[163,218],"analysis":[166],"fraction":[170],"potentially":[172],"active":[173],"surface":[174],"sites":[175],"supported":[177,270],"maximized":[180],"stable":[182],"size":[187],"range":[188],"20\u201330":[190],"atoms,":[191],"provides":[193],"useful":[195],"design":[196],"criterion":[197],"optimal":[199],"utilization":[200],"precious":[203],"metal.":[204],"Through":[205],"selected":[206],"ab":[207,260,283],"initio":[208,261,284],"studies,":[209],"find":[211],"consistent":[213],"trend":[214],"charge":[216],"transfer":[217],"supports":[225],"resulting":[226],"lowering":[229],"cluster":[232],"d-band":[233],"center,":[234],"has":[236],"implications":[237],"overall":[240],"catalyst.":[246],"The":[247],"robust":[251],"potential-based":[253],"optimization":[258],"with":[259],"opens":[263],"up":[264],"avenues":[265],"systematic":[267],"studies":[268],"catalyst":[271],"at":[273],"much":[274],"larger":[275],"system":[276],"sizes":[277],"than":[278],"accessible":[280],"purely":[282],"approaches.":[285]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":10},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}
