{"id":"https://openalex.org/W7167010669","doi":"https://doi.org/10.1021/acscatal.6c01038","title":"Group-Additivity\u2013Embedded Multiscale Modeling for Electric Field-Enhanced Nanocatalysis","display_name":"Group-Additivity\u2013Embedded Multiscale Modeling for Electric Field-Enhanced Nanocatalysis","publication_year":2026,"publication_date":"2026-07-02","ids":{"openalex":"https://openalex.org/W7167010669","doi":"https://doi.org/10.1021/acscatal.6c01038"},"language":"en","primary_location":{"id":"doi:10.1021/acscatal.6c01038","doi":"https://doi.org/10.1021/acscatal.6c01038","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acscatal.6c01038","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acscatal.6c01038?ref=article_openPDF","source":{"id":"https://openalex.org/S37391459","display_name":"ACS Catalysis","issn_l":"2155-5435","issn":["2155-5435"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-2","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Catalysis","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acscatal.6c01038?ref=article_openPDF","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038951945","display_name":"Qiang Li","orcid":"https://orcid.org/0000-0001-5568-2334","observed_orcids":["https://orcid.org/0000-0001-5568-2334"]},"institutions":[{"id":"https://openalex.org/I133738476","display_name":"University of Massachusetts Lowell","ror":"https://ror.org/03hamhx47","country_code":"US","type":"education","lineage":["https://openalex.org/I133738476"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Qiang Li","raw_affiliation_strings":["University of Massachusetts Lowell , , , ,"],"raw_orcid":"https://orcid.org/0000-0001-5568-2334","affiliations":[{"raw_affiliation_string":"University of Massachusetts Lowell , , , ,","institution_ids":["https://openalex.org/I133738476"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091002311","display_name":"Yilang Liu","orcid":"https://orcid.org/0000-0002-8165-916X","observed_orcids":["https://orcid.org/0000-0002-8165-916X"]},"institutions":[{"id":"https://openalex.org/I133738476","display_name":"University of Massachusetts Lowell","ror":"https://ror.org/03hamhx47","country_code":"US","type":"education","lineage":["https://openalex.org/I133738476"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yilang Liu","raw_affiliation_strings":["University of Massachusetts Lowell , , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Massachusetts Lowell , , , ,","institution_ids":["https://openalex.org/I133738476"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104636455","display_name":"Runze Zhao","orcid":"https://orcid.org/0000-0002-0480-2938","observed_orcids":["https://orcid.org/0000-0002-0480-2938"]},"institutions":[{"id":"https://openalex.org/I107077323","display_name":"Worcester Polytechnic Institute","ror":"https://ror.org/05ejpqr48","country_code":"US","type":"education","lineage":["https://openalex.org/I107077323"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Runze Zhao","raw_affiliation_strings":["Worcester Polytechnic Institute , , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Worcester Polytechnic Institute , , , ,","institution_ids":["https://openalex.org/I107077323"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5072657571","display_name":"Fanglin Che","orcid":"https://orcid.org/0000-0001-5109-8296","observed_orcids":["https://orcid.org/0000-0001-5109-8296"]},"institutions":[{"id":"https://openalex.org/I107077323","display_name":"Worcester Polytechnic Institute","ror":"https://ror.org/05ejpqr48","country_code":"US","type":"education","lineage":["https://openalex.org/I107077323"]},{"id":"https://openalex.org/I133738476","display_name":"University of Massachusetts Lowell","ror":"https://ror.org/03hamhx47","country_code":"US","type":"education","lineage":["https://openalex.org/I133738476"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Fanglin Che","raw_affiliation_strings":["University of Massachusetts Lowell , , , ,","Worcester Polytechnic Institute , , , ,"],"raw_orcid":"https://orcid.org/0000-0001-5109-8296","affiliations":[{"raw_affiliation_string":"University of Massachusetts Lowell , , , ,","institution_ids":["https://openalex.org/I133738476"]},{"raw_affiliation_string":"Worcester Polytechnic Institute , , , ,","institution_ids":["https://openalex.org/I107077323"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5072657571"],"corresponding_institution_ids":["https://openalex.org/I107077323","https://openalex.org/I133738476"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":{"value":4500,"currency":"USD","value_usd":4500},"fwci":1.3966,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.84330891,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":96},"biblio":{"volume":"16","issue":"14","first_page":"13045","last_page":"13056"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.6133000254631042,"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/T10192","display_name":"Catalytic Processes in Materials Science","score":0.6133000254631042,"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/T12112","display_name":"Ammonia Synthesis and Nitrogen Reduction","score":0.16940000653266907,"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"}},{"id":"https://openalex.org/T10030","display_name":"Electrocatalysts for Energy Conversion","score":0.10890000313520432,"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/group-additivity","display_name":"group additivity","score":0.7419999837875366},{"id":"https://openalex.org/keywords/multiscale-modeling","display_name":"multiscale modeling","score":0.8859999775886536},{"id":"https://openalex.org/keywords/ammonia-decomposition","display_name":"ammonia decomposition","score":0.9089999794960022},{"id":"https://openalex.org/keywords/ruthenium-clusters","display_name":"ruthenium clusters","score":0.953000009059906},{"id":"https://openalex.org/keywords/volcano-relationship","display_name":"volcano relationship","score":0.6449999809265137},{"id":"https://openalex.org/keywords/microkinetic-modeling","display_name":"microkinetic modeling","score":0.9900000095367432},{"id":"https://openalex.org/keywords/low-coordination-sites","display_name":"low-coordination sites","score":0.574999988079071},{"id":"https://openalex.org/keywords/nn-bond-activation","display_name":"N\u2261N bond activation","score":0.7179999947547913},{"id":"https://openalex.org/keywords/structure-performance-relationship","display_name":"structure-performance relationship","score":0.5450000166893005}],"concepts":[{"id":"https://openalex.org/C141123601","wikidata":"https://www.wikidata.org/wiki/Q6935072","display_name":"Multiscale modeling","level":2,"score":0.8165000081062317},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.557200014591217},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5285999774932861},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.5048999786376953},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5033000111579895},{"id":"https://openalex.org/C2780513914","wikidata":"https://www.wikidata.org/wiki/Q18210350","display_name":"Bottleneck","level":2,"score":0.499099999666214},{"id":"https://openalex.org/C60799052","wikidata":"https://www.wikidata.org/wiki/Q46221","display_name":"Electric field","level":2,"score":0.46470001339912415},{"id":"https://openalex.org/C155672457","wikidata":"https://www.wikidata.org/wiki/Q61231","display_name":"Nanoparticle","level":2,"score":0.4456999897956848},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.42590001225471497},{"id":"https://openalex.org/C175583648","wikidata":"https://www.wikidata.org/wiki/Q903156","display_name":"Heterogeneous catalysis","level":3,"score":0.40639999508857727},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.4025000035762787},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.3950999975204468},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3752000033855438},{"id":"https://openalex.org/C124681953","wikidata":"https://www.wikidata.org/wiki/Q339062","display_name":"Decomposition","level":2,"score":0.3626999855041504},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.34630000591278076},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.34540000557899475},{"id":"https://openalex.org/C150708132","wikidata":"https://www.wikidata.org/wiki/Q744771","display_name":"Charge density","level":2,"score":0.33340001106262207},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.30329999327659607},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.29600000381469727},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.2906999886035919},{"id":"https://openalex.org/C175854130","wikidata":"https://www.wikidata.org/wiki/Q98276914","display_name":"Nanocrystal","level":2,"score":0.28029999136924744},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.2727000117301941},{"id":"https://openalex.org/C14961307","wikidata":"https://www.wikidata.org/wiki/Q5377176","display_name":"Energy minimization","level":2,"score":0.26260000467300415},{"id":"https://openalex.org/C164866673","wikidata":"https://www.wikidata.org/wiki/Q304054","display_name":"Charge conservation","level":3,"score":0.2574999928474426},{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.25290000438690186}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acscatal.6c01038","doi":"https://doi.org/10.1021/acscatal.6c01038","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acscatal.6c01038","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acscatal.6c01038?ref=article_openPDF","source":{"id":"https://openalex.org/S37391459","display_name":"ACS Catalysis","issn_l":"2155-5435","issn":["2155-5435"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-2","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Catalysis","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.1021/acscatal.6c01038","doi":"https://doi.org/10.1021/acscatal.6c01038","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acscatal.6c01038","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acscatal.6c01038?ref=article_openPDF","source":{"id":"https://openalex.org/S37391459","display_name":"ACS Catalysis","issn_l":"2155-5435","issn":["2155-5435"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-2","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ACS Catalysis","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G122673668","display_name":null,"funder_award_id":"DE\u2013AC02\u201305CH11231","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G1454499131","display_name":null,"funder_award_id":"CHM220074","funder_id":"https://openalex.org/F4320316545","funder_display_name":"San Diego Supercomputer Center"},{"id":"https://openalex.org/G2049842117","display_name":null,"funder_award_id":"BES-ERCAP0027465","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G2327138639","display_name":null,"funder_award_id":"DE-SC0026399","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G2534837307","display_name":null,"funder_award_id":"CHE200076","funder_id":"https://openalex.org/F4320316545","funder_display_name":"San Diego Supercomputer Center"},{"id":"https://openalex.org/G8757395509","display_name":null,"funder_award_id":"BES-ERCAP0028368","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"}],"funders":[{"id":"https://openalex.org/F4320316545","display_name":"San Diego Supercomputer Center","ror":"https://ror.org/04mg3nk07"},{"id":"https://openalex.org/F4320317220","display_name":"National Energy Research Scientific Computing Center","ror":"https://ror.org/05v3mvq14"},{"id":"https://openalex.org/F4320337480","display_name":"Basic Energy Sciences","ror":"https://ror.org/05mg91w61"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7167010669.pdf","grobid_xml":"https://content.openalex.org/works/W7167010669.grobid-xml"},"referenced_works_count":73,"referenced_works":["https://openalex.org/W1970127494","https://openalex.org/W1976129612","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1983256349","https://openalex.org/W2007395042","https://openalex.org/W2015143486","https://openalex.org/W2031430816","https://openalex.org/W2044241029","https://openalex.org/W2064719117","https://openalex.org/W2079346192","https://openalex.org/W2083222334","https://openalex.org/W2086310984","https://openalex.org/W2092621247","https://openalex.org/W2096747776","https://openalex.org/W2108806320","https://openalex.org/W2151800339","https://openalex.org/W2254794768","https://openalex.org/W2518696367","https://openalex.org/W2593663142","https://openalex.org/W2601081289","https://openalex.org/W2863500481","https://openalex.org/W2892509812","https://openalex.org/W2922733622","https://openalex.org/W2967701456","https://openalex.org/W2977988247","https://openalex.org/W2996203283","https://openalex.org/W3132452926","https://openalex.org/W3165308978","https://openalex.org/W3187036518","https://openalex.org/W3195785691","https://openalex.org/W3196092761","https://openalex.org/W3199528549","https://openalex.org/W3202393450","https://openalex.org/W3216097410","https://openalex.org/W4205961996","https://openalex.org/W4225081408","https://openalex.org/W4225262995","https://openalex.org/W4286285129","https://openalex.org/W4307407690","https://openalex.org/W4319332956","https://openalex.org/W4362661817","https://openalex.org/W4377131205","https://openalex.org/W4378374058","https://openalex.org/W4383761424","https://openalex.org/W4387451765","https://openalex.org/W4393056858","https://openalex.org/W4396768673","https://openalex.org/W4398209411","https://openalex.org/W4399321573","https://openalex.org/W4404912735","https://openalex.org/W4405578823","https://openalex.org/W4406437545","https://openalex.org/W4406913863","https://openalex.org/W4407199273","https://openalex.org/W4407462336","https://openalex.org/W4407613796","https://openalex.org/W4407662259","https://openalex.org/W4409565649","https://openalex.org/W4409737135","https://openalex.org/W4410216731","https://openalex.org/W4410774604","https://openalex.org/W4410803138","https://openalex.org/W4411440199","https://openalex.org/W4411534286","https://openalex.org/W4412583241","https://openalex.org/W4412651205","https://openalex.org/W4412695798","https://openalex.org/W4413407336","https://openalex.org/W4413884251","https://openalex.org/W4414777625","https://openalex.org/W6931343305","https://openalex.org/W7163015712"],"related_works":[],"abstract_inverted_index":{"Abstract":[0],"Elucidating":[1],"structure-performance":[2],"relationships":[3,99],"remains":[4,137],"a":[5,49,53,58,162,193],"central":[6],"challenge":[7],"in":[8,165],"field-enhanced":[9,201],"catalysis,":[10],"where":[11],"nanoparticles":[12],"exhibit":[13],"nonuniform":[14,36,79],"surface":[15],"sites":[16,24,83],"with":[17,104,180],"site-dependent":[18,178],"responses":[19],"to":[20,35,74,161,169,197],"electric":[21,31],"fields.":[22],"Low-coordination":[23],"(edges,":[25],"corners,":[26],"and":[27,41,71,84,171,177,183,199],"tips)":[28],"are":[29],"particularly":[30],"field-sensitive":[32],"(EF),":[33],"leading":[34,160],"charge":[37,121],"distribution,":[38],"adsorption":[39,88],"energies,":[40],"catalytic":[42],"activity.":[43],"Here,":[44],"using":[45],"ammonia":[46],"decomposition":[47],"on":[48],"ruthenium":[50],"cluster":[51,80],"as":[52,92],"model":[54],"system,":[55],"we":[56],"develop":[57],"transferable":[59],"multiscale":[60],"framework":[61],"integrating":[62],"density":[63],"functional":[64],"theory,":[65],"group":[66],"additivity":[67],"(GA),":[68],"Br\u00f8nsted-Evans-Polanyi":[69],"scaling,":[70],"microkinetic":[72],"modeling":[73],"predict":[75,198],"EF-dependent":[76],"activity":[77,167],"across":[78],"sites.":[81],"Across":[82],"fields,":[85],"the":[86,93,124,138,148,154],"nitrogen":[87],"energy":[89],"(EN)":[90],"emerges":[91],"governing":[94],"descriptor,":[95],"yielding":[96],"robust":[97],"volcano":[98],"whose":[100],"optimum":[101],"shifts":[102],"systematically":[103],"field:":[105],"negative":[106],"fields":[107,116,146],"strengthen":[108],"N":[109,118],"binding":[110,119],"via":[111,120],"electron":[112],"accumulation,":[113],"while":[114],"positive":[115,145],"weaken":[117],"depletion,":[122],"moving":[123],"optimal":[125],"EN":[126],"toward":[127],"weaker":[128],"binding.":[129],"Microkinetic":[130],"analysis":[131],"shows":[132],"that":[133],"N\u2261N":[134],"bond":[135],"formation":[136],"key":[139],"kinetic":[140],"bottleneck":[141],"over":[142],"most":[143],"conditions;":[144],"lower":[147],"effective":[149],"barrier":[150],"and,":[151],"critically,":[152],"increase":[153],"fraction":[155],"of":[156],"near-optimal":[157],"active":[158],"sites,":[159],"net":[163],"enhancement":[164],"overall":[166],"relative":[168],"zero-field":[170],"negative-field":[172],"cases.":[173],"By":[174],"capturing":[175],"EF-":[176],"energetics":[179],"high":[181],"accuracy":[182],"low":[184],"computational":[185],"cost,":[186],"this":[187],"GA-embedded":[188],"multi-scale":[189],"simulation":[190],"workflow":[191],"provides":[192],"physically":[194],"interpretable":[195],"route":[196],"design":[200],"nanocatalysis.":[202]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2026-07-03T00:00:00"}