{"id":"https://openalex.org/W4396657073","doi":"https://doi.org/10.2172/2316124","title":"Catalyst design for small molecule activation of energy consequence","display_name":"Catalyst design for small molecule activation of energy consequence","publication_year":2024,"publication_date":"2024-05-03","ids":{"openalex":"https://openalex.org/W4396657073","doi":"https://doi.org/10.2172/2316124"},"language":"en","primary_location":{"id":"doi:10.2172/2316124","doi":"https://doi.org/10.2172/2316124","is_oa":true,"landing_page_url":"https://doi.org/10.2172/2316124","pdf_url":"https://doi.org/10.2172/2316124","source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chicago Office, Argonne, IL (United States)","raw_type":"report"},"volume":null,"type":"report","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.2172/2316124","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5125195192","display_name":"Harvard Univ., Cambridge, MA (United States)","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I136199984","display_name":"Harvard University","ror":"https://ror.org/03vek6s52","country_code":"US","type":"education","lineage":["https://openalex.org/I136199984"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Harvard Univ., Cambridge, MA (United States)","raw_affiliation_strings":["Harvard Univ., Cambridge, MA (United States)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Harvard Univ., Cambridge, MA (United States)","institution_ids":["https://openalex.org/I136199984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022569799","display_name":"Theodore A. Betley","orcid":"https://orcid.org/0000-0001-5946-9629","observed_orcids":["https://orcid.org/0000-0001-5946-9629"]},"institutions":[{"id":"https://openalex.org/I136199984","display_name":"Harvard University","ror":"https://ror.org/03vek6s52","country_code":"US","type":"education","lineage":["https://openalex.org/I136199984"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Theodore Betley","raw_affiliation_strings":["Harvard Univ., Cambridge, MA (United States)"],"raw_orcid":"https://orcid.org/0000-0001-5946-9629","affiliations":[{"raw_affiliation_string":"Harvard Univ., Cambridge, MA (United States)","institution_ids":["https://openalex.org/I136199984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5147876799","display_name":"Basic Energy Sciences (BES) USDOE Office of Science (SC)","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I136199984","display_name":"Harvard University","ror":"https://ror.org/03vek6s52","country_code":"US","type":"education","lineage":["https://openalex.org/I136199984"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"USDOE Office of Science (SC), Basic Energy Sciences (BES)","raw_affiliation_strings":["Harvard Univ., Cambridge, MA (United States)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Harvard Univ., Cambridge, MA (United States)","institution_ids":["https://openalex.org/I136199984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030939787","display_name":"Justin J. Teesdale","orcid":"https://orcid.org/0000-0003-3286-1035","observed_orcids":["https://orcid.org/0000-0003-3286-1035"]},"institutions":[{"id":"https://openalex.org/I136199984","display_name":"Harvard University","ror":"https://ror.org/03vek6s52","country_code":"US","type":"education","lineage":["https://openalex.org/I136199984"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Justin Teesdale","raw_affiliation_strings":["Harvard Univ., Cambridge, MA (United States)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Harvard Univ., Cambridge, MA (United States)","institution_ids":["https://openalex.org/I136199984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049917029","display_name":"Elisabeth Johnson","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I136199984","display_name":"Harvard University","ror":"https://ror.org/03vek6s52","country_code":"US","type":"education","lineage":["https://openalex.org/I136199984"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Elisabeth Johnson","raw_affiliation_strings":["Harvard Univ., Cambridge, MA (United States)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Harvard Univ., Cambridge, MA (United States)","institution_ids":["https://openalex.org/I136199984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025100988","display_name":"Kevin J. Anderton","orcid":"https://orcid.org/0000-0002-2599-9143","observed_orcids":["https://orcid.org/0000-0002-2599-9143"]},"institutions":[{"id":"https://openalex.org/I136199984","display_name":"Harvard University","ror":"https://ror.org/03vek6s52","country_code":"US","type":"education","lineage":["https://openalex.org/I136199984"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kevin Anderton","raw_affiliation_strings":["Harvard Univ., Cambridge, MA (United States)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Harvard Univ., Cambridge, MA (United States)","institution_ids":["https://openalex.org/I136199984"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5041408659","display_name":"Amymarie K. Bartholomew","orcid":"https://orcid.org/0000-0002-2092-1718","observed_orcids":["https://orcid.org/0000-0002-2092-1718"]},"institutions":[{"id":"https://openalex.org/I136199984","display_name":"Harvard University","ror":"https://ror.org/03vek6s52","country_code":"US","type":"education","lineage":["https://openalex.org/I136199984"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Amymarie Bartholomew","raw_affiliation_strings":["Harvard Univ., Cambridge, MA (United States)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Harvard Univ., Cambridge, MA (United States)","institution_ids":["https://openalex.org/I136199984"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I136199984"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"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/T10092","display_name":"Organometallic Complex Synthesis and Catalysis","score":0.7207000255584717,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10092","display_name":"Organometallic Complex Synthesis and Catalysis","score":0.7207000255584717,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.06989999860525131,"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/T12557","display_name":"Inorganic Chemistry and Materials","score":0.055399999022483826,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/small-molecule-activation","display_name":"small molecule activation","score":0.7509999871253967},{"id":"https://openalex.org/keywords/rational-catalyst-design","display_name":"rational catalyst design","score":0.7789999842643738},{"id":"https://openalex.org/keywords/polynuclear-clusters","display_name":"polynuclear clusters","score":0.7540000081062317},{"id":"https://openalex.org/keywords/open-shell-configurations","display_name":"open-shell configurations","score":0.8679999709129333},{"id":"https://openalex.org/keywords/ligand-design","display_name":"ligand design","score":0.6399999856948853},{"id":"https://openalex.org/keywords/catalytic-site","display_name":"catalytic site","score":0.6240000128746033},{"id":"https://openalex.org/keywords/chemical-fuels","display_name":"chemical fuels","score":0.5580000281333923}],"concepts":[{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.6042671203613281},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.49106812477111816},{"id":"https://openalex.org/C95121573","wikidata":"https://www.wikidata.org/wiki/Q190474","display_name":"Activation energy","level":2,"score":0.4628203809261322},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4005661606788635},{"id":"https://openalex.org/C39432304","wikidata":"https://www.wikidata.org/wiki/Q188847","display_name":"Environmental science","level":0,"score":0.37714114785194397},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3224080801010132},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.1424219012260437},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1370818018913269},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.11710524559020996},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.08038276433944702}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.2172/2316124","doi":"https://doi.org/10.2172/2316124","is_oa":true,"landing_page_url":"https://doi.org/10.2172/2316124","pdf_url":"https://doi.org/10.2172/2316124","source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chicago Office, Argonne, IL (United States)","raw_type":"report"},{"id":"pmh:oai:osti.gov:2316124","doi":null,"is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/2316124","pdf_url":"https://www.osti.gov/servlets/purl/2316124","source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"doi:10.2172/2316124","doi":"https://doi.org/10.2172/2316124","is_oa":true,"landing_page_url":"https://doi.org/10.2172/2316124","pdf_url":"https://doi.org/10.2172/2316124","source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Chicago Office, Argonne, IL (United States)","raw_type":"report"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"score":0.6499999761581421,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G4588709750","display_name":"CATALYST DESIGN FOR SMALL MOLECULE ACTIVATION OF ENERGY CONSEQUENCE","funder_award_id":"DESC0019144","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":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4396657073.pdf","grobid_xml":"https://content.openalex.org/works/W4396657073.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W3081879260","https://openalex.org/W3097617756","https://openalex.org/W2304106050","https://openalex.org/W3200573254","https://openalex.org/W7023712920","https://openalex.org/W2913387295","https://openalex.org/W28396335","https://openalex.org/W4319600349","https://openalex.org/W3098385336","https://openalex.org/W2952694413"],"abstract_inverted_index":{"This":[0],"project":[1],"targets":[2],"the":[3,22,36,43,65,72,103,116,140,146,153,158,163,196,268,288],"conversion":[4],"of":[5,21,34,51,67,74,152,162,176,199,227],"ubiquitous":[6],"small":[7,52,275],"molecules":[8,276],"(e.g.":[9],"NO,":[10],"CO,":[11],"H2O)":[12],"into":[13,283,308],"viable":[14],"precursors":[15],"to":[16,41,120,179,186,201,208,240,264,297],"synthetic":[17,184,206,309],"fuels.":[18],"Current":[19],"state":[20],"art":[23],"catalyst":[24,164],"design":[25,106],"has":[26,61,100,171],"not":[27],"directly":[28],"targeted":[29],"transition":[30,112,154,230],"metal":[31,113,155,231],"complexes":[32,215,260],"capable":[33],"mediating":[35],"multi-electron":[37,93,243],"redox":[38,94,125,210,244],"processes":[39,95,245],"necessary":[40],"reduce":[42],"overpotential":[44],"(energy":[45],"loss)":[46],"required":[47,296],"achieve":[48],"efficient":[49],"activation":[50],"molecule":[53],"substrates.":[54],"In":[55],"this":[56,202,292],"vein,":[57],"a":[58,82,132,173,225,247],"new":[59],"strategy":[60],"been":[62,217,238],"developed":[63,290],"for":[64,71,96],"assembly":[66],"polynuclear":[68],"architectures;":[69],"allowing":[70],"construction":[73],"tunable":[75],"polymetallic":[76],"centers":[77],"that":[78,90,136],"assemble":[79],"easily":[80],"within":[81,157,271],"pre-organized":[83],"template":[84],"(conferring":[85],"stability,":[86],"selectivity":[87],"and":[88,149,168,211,221,266,280],"tunability)":[89],"can":[91],"effect":[92],"reactions.":[97],"Catalyst":[98],"development":[99],"commenced":[101],"with":[102,204],"following":[104],"target":[105],"elements:":[107],"(1)":[108],"catalysts":[109,128,289],"featuring":[110,219,224],"multiple":[111],"ions":[114,156,232],"in":[115,131,246],"same":[117],"reaction":[118,212],"space":[119],"greatly":[121],"expand":[122],"accessible":[123],"molecular":[124,235,259],"capabilities;":[126],"(2)":[127],"are":[129,261],"assembled":[130],"polynucleating":[133],"ligand":[134],"framework":[135],"permits":[137],"control":[138],"over":[139],"cluster":[141],"morphology":[142],"as":[143,145,311],"well":[144],"local":[147],"steric":[148],"electronic":[150],"environment":[151],"cluster.":[159],"The":[160,191,234,257],"high-tunability":[161],"composition":[165],"(metal":[166],"content)":[167],"geometric":[169],"flexibility":[170],"permitted":[172],"rigorous":[174],"assessment":[175],"electronic-structure-to-function":[177],"relationship":[178],"be":[180,295],"developed,":[181],"further":[182],"guiding":[183],"efforts":[185],"realize":[187],"more":[188],"potent":[189],"catalysts.":[190],"numerous":[192],"permutations":[193],"possible":[194],"showcase":[195],"high":[197],"degree":[198],"generality":[200],"approach":[203,293],"many":[205],"handles":[207],"tune":[209],"chemistry.":[213],"Trinuclear":[214],"have":[216,237],"synthesized":[218],"homo-":[220],"hetero-trinuclear":[222],"cores":[223],"variety":[226],"first":[228],"row":[229],"(Cr\u2192Ni).":[233],"clusters":[236],"shown":[239],"successfully":[241],"mediate":[242],"cooperative":[248],"fashion":[249],"without":[250],"requiring":[251],"strong":[252],"chemical":[253],"reductants":[254],"or":[255,306],"oxidants.":[256],"reactive":[258],"being":[262],"utilized":[263],"activate":[265],"breakdown":[267],"robust":[269],"bonds":[270],"typical":[272],"waste":[273],"stream":[274],"(e.g.,":[277,304],"greenhouse":[278],"gases)":[279],"convert":[281,298],"them":[282],"value-added":[284],"commodity":[285],"chemicals.":[286],"Ultimately,":[287],"by":[291],"will":[294],"energy":[299,313],"acquired":[300],"via":[301],"renewable":[302],"resources":[303],"solar":[305],"wind)":[307],"fuels":[310],"an":[312],"storage":[314],"mechanism.":[315]},"counts_by_year":[],"updated_date":"2026-10-26T11:51:55.731654","created_date":"2024-05-06T00:00:00"}