{"id":"https://openalex.org/W1997607174","doi":"https://doi.org/10.1021/jp037685k","title":"Structure and Reactivity of Water Layers on Defect-Free and Defective Anatase TiO2(101) Surfaces","display_name":"Structure and Reactivity of Water Layers on Defect-Free and Defective Anatase TiO2(101) Surfaces","publication_year":2004,"publication_date":"2004-03-20","ids":{"openalex":"https://openalex.org/W1997607174","doi":"https://doi.org/10.1021/jp037685k","mag":"1997607174"},"language":"en","primary_location":{"id":"doi:10.1021/jp037685k","doi":"https://doi.org/10.1021/jp037685k","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp037685k","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","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 B","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/A5085902804","display_name":"Antonio Tilocca","orcid":"https://orcid.org/0000-0002-8689-7044","observed_orcids":["https://orcid.org/0000-0002-8689-7044"]},"institutions":[{"id":"https://openalex.org/I20089843","display_name":"Princeton University","ror":"https://ror.org/00hx57361","country_code":"US","type":"education","lineage":["https://openalex.org/I20089843"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Antonio Tilocca","raw_affiliation_strings":["Department of Chemistry, Princeton University, Princeton New Jersey 08544"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Princeton University, Princeton New Jersey 08544","institution_ids":["https://openalex.org/I20089843"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5077627599","display_name":"Annabella Selloni","orcid":"https://orcid.org/0000-0001-5896-3158","observed_orcids":["https://orcid.org/0000-0001-5896-3158"]},"institutions":[{"id":"https://openalex.org/I20089843","display_name":"Princeton University","ror":"https://ror.org/00hx57361","country_code":"US","type":"education","lineage":["https://openalex.org/I20089843"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Annabella Selloni","raw_affiliation_strings":["Department of Chemistry, Princeton University, Princeton New Jersey 08544"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Princeton University, Princeton New Jersey 08544","institution_ids":["https://openalex.org/I20089843"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5085902804"],"corresponding_institution_ids":["https://openalex.org/I20089843"],"apc_list":null,"apc_paid":null,"fwci":8.1845,"has_fulltext":false,"cited_by_count":166,"citation_normalized_percentile":{"value":0.97516067,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"108","issue":"15","first_page":"4743","last_page":"4751"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10024","display_name":"TiO2 Photocatalysis and Solar Cells","score":0.9692000150680542,"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/T10024","display_name":"TiO2 Photocatalysis and Solar Cells","score":0.9692000150680542,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.005900000222027302,"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/T14488","display_name":"Chemical and Physical Studies","score":0.003599999938160181,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/anatase-tio2-101-surface","display_name":"anatase TiO2 (101) surface","score":0.8899999856948853},{"id":"https://openalex.org/keywords/water-adsorption","display_name":"water adsorption","score":0.902999997138977},{"id":"https://openalex.org/keywords/water-monolayer","display_name":"water monolayer","score":0.7689999938011169},{"id":"https://openalex.org/keywords/water-bilayer","display_name":"water bilayer","score":0.9419999718666077},{"id":"https://openalex.org/keywords/surface-defects","display_name":"surface defects","score":0.9039999842643738},{"id":"https://openalex.org/keywords/water-dissociation","display_name":"water dissociation","score":0.7049999833106995},{"id":"https://openalex.org/keywords/hydroxyl-formation","display_name":"hydroxyl formation","score":0.6290000081062317},{"id":"https://openalex.org/keywords/water-mobility","display_name":"water mobility","score":0.4189999997615814},{"id":"https://openalex.org/keywords/adsorption-energy","display_name":"adsorption energy","score":0.7940000295639038},{"id":"https://openalex.org/keywords/surface-reconstruction","display_name":"surface reconstruction","score":0.30799999833106995},{"id":"https://openalex.org/keywords/low-temperature-adsorption","display_name":"low-temperature adsorption","score":0.6320000290870667}],"concepts":[{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.829617977142334},{"id":"https://openalex.org/C7070889","wikidata":"https://www.wikidata.org/wiki/Q902488","display_name":"Monolayer","level":2,"score":0.7945170402526855},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.755569338798523},{"id":"https://openalex.org/C2777402863","wikidata":"https://www.wikidata.org/wiki/Q413357","display_name":"Anatase","level":4,"score":0.7035210132598877},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6862078309059143},{"id":"https://openalex.org/C162711632","wikidata":"https://www.wikidata.org/wiki/Q905514","display_name":"Desorption","level":3,"score":0.6368042826652527},{"id":"https://openalex.org/C192157962","wikidata":"https://www.wikidata.org/wiki/Q4087243","display_name":"Bilayer","level":3,"score":0.6166946291923523},{"id":"https://openalex.org/C52266145","wikidata":"https://www.wikidata.org/wiki/Q1638091","display_name":"Self-ionization of water","level":3,"score":0.5481876730918884},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5241335034370422},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.49001947045326233},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.41548100113868713},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4111028015613556},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2520063519477844},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.1820639669895172},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.15307527780532837},{"id":"https://openalex.org/C41625074","wikidata":"https://www.wikidata.org/wiki/Q176088","display_name":"Membrane","level":2,"score":0.11705929040908813},{"id":"https://openalex.org/C65165184","wikidata":"https://www.wikidata.org/wiki/Q218831","display_name":"Photocatalysis","level":3,"score":0.08270284533500671},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07139444351196289},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/jp037685k","doi":"https://doi.org/10.1021/jp037685k","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp037685k","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","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 B","raw_type":"journal-article"},{"id":"pmh:oai:eprints.ucl.ac.uk.OAI2:120106","doi":null,"is_oa":false,"landing_page_url":"http://discovery.ucl.ac.uk/120106/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400024","display_name":"UCL Discovery (University College London)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I45129253","host_organization_name":"University College London","host_organization_lineage":["https://openalex.org/I45129253"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J PHYS CHEM B , 108 (15) 4743 - 4751. (2004)","raw_type":"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":30,"referenced_works":["https://openalex.org/W69640575","https://openalex.org/W1598599117","https://openalex.org/W1970334998","https://openalex.org/W1976140311","https://openalex.org/W1979464887","https://openalex.org/W1981368803","https://openalex.org/W1987639374","https://openalex.org/W2000652300","https://openalex.org/W2008498887","https://openalex.org/W2017579321","https://openalex.org/W2026894102","https://openalex.org/W2027032798","https://openalex.org/W2029490262","https://openalex.org/W2037404456","https://openalex.org/W2041638382","https://openalex.org/W2045478940","https://openalex.org/W2046001409","https://openalex.org/W2049769114","https://openalex.org/W2060602147","https://openalex.org/W2063341142","https://openalex.org/W2066683734","https://openalex.org/W2071630711","https://openalex.org/W2075314982","https://openalex.org/W2077822985","https://openalex.org/W2087585288","https://openalex.org/W2087831582","https://openalex.org/W2090698783","https://openalex.org/W2095513149","https://openalex.org/W2133266834","https://openalex.org/W2139491573"],"related_works":["https://openalex.org/W7035962035","https://openalex.org/W4291214728","https://openalex.org/W2084587981","https://openalex.org/W2811231352","https://openalex.org/W2018148696","https://openalex.org/W2030786801","https://openalex.org/W1976140311","https://openalex.org/W2004627853","https://openalex.org/W2889386903","https://openalex.org/W2060602147"],"abstract_inverted_index":{"The":[0,216],"adsorption":[1,165,260],"of":[2,10,30,120,166,213,218,231,244,257],"thin":[3],"water":[4,60,89,114,150,169,194,205,232],"overlayers":[5,195],"on":[6,39,65,124,152,179,196,234,254],"the":[7,25,66,77,85,110,125,161,180,211,214,229,235,242,255,258],"(101)":[8],"surface":[9,103,127,237],"TiO":[11],"2":[12,35,54,75,81,138,172,220,222],"anatase":[13],"has":[14],"been":[15,251],"studied":[16],"through":[17],"Car-Parrinello":[18],"molecular":[19,149],"dynamics":[20],"(CPMD)":[21],"simulations.":[22],"We":[23],"compared":[24],"structural":[26,191],"and":[27,32,41,156,198,228],"dynamic":[28],"properties":[29],"one":[31],"two":[33,153,157],"H":[34,53,74,80,219],"O":[36,55,82,171],"monolayers":[37],"adsorbed":[38,52,151],"defect-free":[40,197,236],"partially":[42],"reduced":[43],"surfaces":[44,200],"at":[45,106,202],"160":[46,107],"K.":[47,108],"As":[48],"for":[49],"an":[50],"isolated":[51],"molecule,":[56],"we":[57],"found":[58],"that":[59],"dissociation":[61,86,233],"is":[62],"possible":[63],"only":[64,224],"defective":[67,126,199],"surface.":[68],"With":[69],"respect":[70],"to":[71,134,143,184],"a":[72,88,93,97,101,113,117,135,144,167,185],"single":[73],"O,":[76],"interaction":[78],"between":[79,193],"molecules":[83,129,175,206],"reduces":[84],"barrier:":[87],"molecule":[90],"incorporated":[91],"in":[92,210,239],"monolayer":[94],"(ML)":[95],"or":[96],"bilayer":[98],"(BL)":[99],"over":[100],"defected":[102],"dissociates":[104],"spontaneously":[105],"On":[109],"perfect":[111],"surface,":[112,182],"ML":[115,146,226],"forms":[116],"regular":[118,181],"array":[119],"Ti-coordinated":[121],"molecules,":[122],"whereas":[123],"some":[128],"shift":[130],"coordination":[131],"from":[132,160],"Ti":[133],"bridging":[136],"(O":[137],"c":[139,173,223],")":[140],"oxygen,":[141],"leading":[142,183],"mixed":[145],"state":[147],"with":[148,241],"different":[154],"sites":[155],"hydroxyls":[158],"resulting":[159],"dissociation.":[162],"Only":[163],"after":[164],"second":[168],"layer":[170],"-coordinated":[174],"are":[176,207,238],"formed":[177],"also":[178],"more":[186,208],"disordered":[187],"state.":[188],"Although":[189],"most":[190],"differences":[192],"disappear":[201],"BL":[203],"coverage,":[204],"mobile":[209],"presence":[212,217],"defect.":[215],"O\u2212O":[221],"above":[225],"coverage":[227],"lack":[230],"agreement":[240],"findings":[243],"recent":[245],"temperature-programmed":[246],"desorption":[247],"experiments,":[248],"which":[249],"have":[250],"further":[252],"analyzed":[253],"basis":[256],"calculated":[259],"energies.":[261]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":12},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":13},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":6},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":7}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}
