{"id":"https://openalex.org/W2909054686","doi":"https://doi.org/10.1021/acs.jpcc.8b09539","title":"Mechanism of CO 2 Photocatalytic Reduction to Methane and Methanol on Defected Anatase TiO 2 (101): A Density Functional Theory Study","display_name":"Mechanism of CO 2 Photocatalytic Reduction to Methane and Methanol on Defected Anatase TiO 2 (101): A Density Functional Theory Study","publication_year":2019,"publication_date":"2019-01-15","ids":{"openalex":"https://openalex.org/W2909054686","doi":"https://doi.org/10.1021/acs.jpcc.8b09539","mag":"2909054686"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpcc.8b09539","doi":"https://doi.org/10.1021/acs.jpcc.8b09539","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcc.8b09539","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","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/A5100657882","display_name":"Jiyuan Liu","orcid":"https://orcid.org/0000-0001-7905-6282","observed_orcids":["https://orcid.org/0000-0001-7905-6282"]},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]},{"id":"https://openalex.org/I161318765","display_name":"University of California, Los Angeles","ror":"https://ror.org/046rm7j60","country_code":"US","type":"education","lineage":["https://openalex.org/I161318765"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Ji-Yuan Liu","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90095, United States","Key Laboratory for Advanced Materials, Center for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, P. R. China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90095, United States","institution_ids":["https://openalex.org/I161318765"]},{"raw_affiliation_string":"Key Laboratory for Advanced Materials, Center for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, P. R. China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085852346","display_name":"Xue\u2010Qing Gong","orcid":"https://orcid.org/0000-0002-9566-7427","observed_orcids":["https://orcid.org/0000-0002-9566-7427"]},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xue-Qing Gong","raw_affiliation_strings":["Key Laboratory for Advanced Materials, Center for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, P. R. China"],"raw_orcid":"https://orcid.org/0000-0002-9566-7427","affiliations":[{"raw_affiliation_string":"Key Laboratory for Advanced Materials, Center for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, P. R. China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000151397","display_name":"Anastassia N. Alexandrova","orcid":"https://orcid.org/0000-0002-3003-1911","observed_orcids":["https://orcid.org/0000-0002-3003-1911"]},"institutions":[{"id":"https://openalex.org/I142207940","display_name":"California NanoSystems Institute","ror":"https://ror.org/00q7fqf35","country_code":"US","type":"facility","lineage":["https://openalex.org/I142207940","https://openalex.org/I154570441","https://openalex.org/I161318765"]},{"id":"https://openalex.org/I161318765","display_name":"University of California, Los Angeles","ror":"https://ror.org/046rm7j60","country_code":"US","type":"education","lineage":["https://openalex.org/I161318765"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Anastassia N. Alexandrova","raw_affiliation_strings":["California NanoSystems Institute, Los Angeles, California 90095, United States","Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90095, United States"],"raw_orcid":"https://orcid.org/0000-0002-3003-1911","affiliations":[{"raw_affiliation_string":"California NanoSystems Institute, Los Angeles, California 90095, United States","institution_ids":["https://openalex.org/I142207940"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90095, United States","institution_ids":["https://openalex.org/I161318765"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5000151397"],"corresponding_institution_ids":["https://openalex.org/I142207940","https://openalex.org/I161318765"],"apc_list":{"value":5000,"currency":"USD","value_usd":5000},"apc_paid":null,"fwci":2.5016,"has_fulltext":false,"cited_by_count":92,"citation_normalized_percentile":{"value":0.89633675,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"123","issue":"6","first_page":"3505","last_page":"3511"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10078","display_name":"Advanced Photocatalysis Techniques","score":0.8471999764442444,"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/T10078","display_name":"Advanced Photocatalysis Techniques","score":0.8471999764442444,"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/T11784","display_name":"CO2 Reduction Techniques and Catalysts","score":0.12099999934434891,"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/T10024","display_name":"TiO2 Photocatalysis and Solar Cells","score":0.023499999195337296,"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/photocatalytic-co2-reduction","display_name":"photocatalytic CO2 reduction","score":0.8740000128746033},{"id":"https://openalex.org/keywords/anatase-tio2-101-surface","display_name":"anatase TiO2 (101) surface","score":0.9039999842643738},{"id":"https://openalex.org/keywords/oxygen-vacancies","display_name":"oxygen vacancies","score":0.8420000076293945},{"id":"https://openalex.org/keywords/surface-defects","display_name":"surface defects","score":0.6690000295639038},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"reaction mechanism","score":0.8080000281333923},{"id":"https://openalex.org/keywords/methane-production","display_name":"methane production","score":0.6140000224113464},{"id":"https://openalex.org/keywords/methanol-synthesis","display_name":"methanol synthesis","score":0.9990000128746033},{"id":"https://openalex.org/keywords/co2-activation","display_name":"CO2 activation","score":0.7699999809265137},{"id":"https://openalex.org/keywords/surface-intermediates","display_name":"surface intermediates","score":0.7319999933242798},{"id":"https://openalex.org/keywords/protonation","display_name":"protonation","score":0.38199999928474426}],"concepts":[{"id":"https://openalex.org/C2777402863","wikidata":"https://www.wikidata.org/wiki/Q413357","display_name":"Anatase","level":4,"score":0.9235856533050537},{"id":"https://openalex.org/C2779778602","wikidata":"https://www.wikidata.org/wiki/Q5260068","display_name":"Deoxygenation","level":3,"score":0.7649147510528564},{"id":"https://openalex.org/C65165184","wikidata":"https://www.wikidata.org/wiki/Q218831","display_name":"Photocatalysis","level":3,"score":0.7401132583618164},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7216048836708069},{"id":"https://openalex.org/C2779607525","wikidata":"https://www.wikidata.org/wiki/Q14982","display_name":"Methanol","level":2,"score":0.6511122584342957},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.6399345397949219},{"id":"https://openalex.org/C516920438","wikidata":"https://www.wikidata.org/wiki/Q37129","display_name":"Methane","level":2,"score":0.6356828212738037},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.6033337712287903},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.5833382606506348},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5518779754638672},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.519559383392334},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.22561100125312805},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.20414164662361145},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15132296085357666}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acs.jpcc.8b09539","doi":"https://doi.org/10.1021/acs.jpcc.8b09539","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcc.8b09539","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":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.5690000057220459},{"id":"https://metadata.un.org/sdg/13","display_name":"Climate action","score":0.5351999998092651}],"study_designs":[],"awards":[{"id":"https://openalex.org/G2721718583","display_name":null,"funder_award_id":"CHE-1351968","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"}],"funders":[{"id":"https://openalex.org/F4320321545","display_name":"China Sponsorship Council","ror":"https://ror.org/04atp4p48"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W57123821","https://openalex.org/W1438888696","https://openalex.org/W1829643206","https://openalex.org/W1946663809","https://openalex.org/W1966355535","https://openalex.org/W1970127494","https://openalex.org/W1975109963","https://openalex.org/W1978755051","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1984547539","https://openalex.org/W1984959549","https://openalex.org/W1986252415","https://openalex.org/W1987561877","https://openalex.org/W1988682919","https://openalex.org/W2006420601","https://openalex.org/W2007395042","https://openalex.org/W2008498887","https://openalex.org/W2008604376","https://openalex.org/W2036833311","https://openalex.org/W2039019163","https://openalex.org/W2059885388","https://openalex.org/W2071790669","https://openalex.org/W2079105963","https://openalex.org/W2082434232","https://openalex.org/W2083222334","https://openalex.org/W2087698390","https://openalex.org/W2099811794","https://openalex.org/W2122427541","https://openalex.org/W2125470511","https://openalex.org/W2150687058","https://openalex.org/W2160527500","https://openalex.org/W2199400371","https://openalex.org/W2274087902","https://openalex.org/W2299133078","https://openalex.org/W2311044036","https://openalex.org/W2327448406","https://openalex.org/W2333139765","https://openalex.org/W2401103608","https://openalex.org/W2507787164","https://openalex.org/W2527762680","https://openalex.org/W2549267364","https://openalex.org/W2734878332","https://openalex.org/W2766091275","https://openalex.org/W2796312475"],"related_works":["https://openalex.org/W3020666775","https://openalex.org/W2549267364","https://openalex.org/W4294707311","https://openalex.org/W4313561447","https://openalex.org/W2507787164","https://openalex.org/W3010276642","https://openalex.org/W2044115909","https://openalex.org/W3091166307","https://openalex.org/W3193929261","https://openalex.org/W2082434232"],"abstract_inverted_index":{"With":[0],"rising":[1],"emission":[2],"of":[3,11,26,31,46],"CO":[4,12,47,79,99],"2":[5,13,20,48,55,80,105,110],"affecting":[6],"human":[7],"life,":[8],"photocatalytic":[9],"reduction":[10,49],"attracts":[14],"substantial":[15],"research":[16],"interest.":[17],"Anatase":[18],"TiO":[19,54],"is":[21],"known":[22],"to":[23,41,73,101,116,129,141],"be":[24],"one":[25],"the":[27,44,51,69,74,131,135],"most":[28,91],"promising":[29],"catalysts":[30],"this":[32],"process.":[33],"Here,":[34],"we":[35],"adopted":[36],"density":[37],"functional":[38],"theory":[39],"calculations":[40],"systematically":[42],"study":[43],"pathways":[45],"on":[50,134],"defected":[52],"anatase":[53],"(101)":[56],"surface.":[57,76],"We":[58],"find":[59],"that":[60],"oxygen":[61],"vacancies":[62],"play":[63],"a":[64,125],"critical":[65],"role":[66],"in":[67],"promoting":[68],"reaction,":[70],"as":[71],"compared":[72],"pristine":[75],"They":[77],"help":[78],"binding,":[81],"activation,":[82],"and":[83,85,112,119],"dissociation":[84],"stabilize":[86],"other":[87],"reaction":[88,94],"intermediates.":[89],"The":[90],"feasible":[92],"identified":[93],"mechanism":[95],"proceeds":[96],"through":[97],"surface":[98],"species,":[100],"CHO,":[102,108],"CHOH,":[103],"CH":[104,109,113,132],"OH":[106],"or":[107],"O,":[111,115],"3":[114],"produce":[117],"methane":[118,142],"methanol.":[120],"In":[121],"addition,":[122],"there":[123],"exists":[124],"carbene-like":[126],"deoxygenation":[127],"pathway":[128],"form":[130],"species":[133],"vacancy,":[136],"which":[137],"can":[138],"give":[139],"rise":[140],"by":[143],"binding":[144],"protons":[145],"successively.":[146]},"counts_by_year":[{"year":2026,"cited_by_count":12},{"year":2025,"cited_by_count":14},{"year":2024,"cited_by_count":11},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":17},{"year":2021,"cited_by_count":17},{"year":2020,"cited_by_count":11},{"year":2019,"cited_by_count":2}],"updated_date":"2026-09-01T08:31:24.195828","created_date":"2019-01-25T00:00:00"}