{"id":"https://openalex.org/W2003673461","doi":"https://doi.org/10.1021/jp711105d","title":"Adsorption of O2, H2, CO, NH3, and NO2 on ZnO Nanotube: A Density Functional Theory Study","display_name":"Adsorption of O2, H2, CO, NH3, and NO2 on ZnO Nanotube: A Density Functional Theory Study","publication_year":2008,"publication_date":"2008-03-25","ids":{"openalex":"https://openalex.org/W2003673461","doi":"https://doi.org/10.1021/jp711105d","mag":"2003673461"},"language":"en","primary_location":{"id":"doi:10.1021/jp711105d","doi":"https://doi.org/10.1021/jp711105d","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp711105d","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"},"parent_works":[],"lineage":["https://openalex.org/W2003673461"],"child_works_count":1,"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/A5016162807","display_name":"Wei An","orcid":"https://orcid.org/0000-0002-0760-1357","observed_orcids":["https://orcid.org/0000-0002-0760-1357","https://orcid.org/0009-0007-3630-9623"]},"institutions":[{"id":"https://openalex.org/I114395901","display_name":"University of Nebraska\u2013Lincoln","ror":"https://ror.org/043mer456","country_code":"US","type":"education","lineage":["https://openalex.org/I114395901"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Wei An","raw_affiliation_strings":["Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588","institution_ids":["https://openalex.org/I114395901"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021767311","display_name":"Xiaojun Wu","orcid":"https://orcid.org/0000-0003-3606-1211","observed_orcids":["https://orcid.org/0000-0003-3606-1211","https://orcid.org/0000-0001-6014-4450"]},"institutions":[{"id":"https://openalex.org/I114395901","display_name":"University of Nebraska\u2013Lincoln","ror":"https://ror.org/043mer456","country_code":"US","type":"education","lineage":["https://openalex.org/I114395901"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xiaojun Wu","raw_affiliation_strings":["Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588","institution_ids":["https://openalex.org/I114395901"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5019286517","display_name":"Xiao Cheng Zeng","orcid":"https://orcid.org/0000-0003-4672-8585","observed_orcids":["https://orcid.org/0000-0003-4672-8585"]},"institutions":[{"id":"https://openalex.org/I114395901","display_name":"University of Nebraska\u2013Lincoln","ror":"https://ror.org/043mer456","country_code":"US","type":"education","lineage":["https://openalex.org/I114395901"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"X. C. Zeng","raw_affiliation_strings":["Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588","institution_ids":["https://openalex.org/I114395901"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5019286517"],"corresponding_institution_ids":["https://openalex.org/I114395901"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":6.4041,"has_fulltext":false,"cited_by_count":319,"citation_normalized_percentile":{"value":0.97801108,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"112","issue":"15","first_page":"5747","last_page":"5755"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10090","display_name":"ZnO doping and properties","score":0.7089999914169312,"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/T10090","display_name":"ZnO doping and properties","score":0.7089999914169312,"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/T10461","display_name":"Gas Sensing Nanomaterials and Sensors","score":0.26489999890327454,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10192","display_name":"Catalytic Processes in Materials Science","score":0.00419999985024333,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/zno-nanotubes","display_name":"ZnO nanotubes","score":0.968999981880188},{"id":"https://openalex.org/keywords/single-walled-carbon-nanotubes","display_name":"single-walled carbon nanotubes","score":0.8970000147819519},{"id":"https://openalex.org/keywords/oxygen-vacancies","display_name":"oxygen vacancies","score":0.8059999942779541},{"id":"https://openalex.org/keywords/gas-adsorption","display_name":"gas adsorption","score":0.968999981880188},{"id":"https://openalex.org/keywords/gas-sensors","display_name":"gas sensors","score":0.7609999775886536},{"id":"https://openalex.org/keywords/oxygen-adsorption","display_name":"oxygen adsorption","score":0.7940000295639038},{"id":"https://openalex.org/keywords/hydrogen-adsorption","display_name":"hydrogen adsorption","score":0.9660000205039978},{"id":"https://openalex.org/keywords/co-adsorption","display_name":"CO adsorption","score":0.968999981880188},{"id":"https://openalex.org/keywords/ammonia-adsorption","display_name":"ammonia adsorption","score":0.9990000128746033},{"id":"https://openalex.org/keywords/no2-adsorption","display_name":"NO2 adsorption","score":0.9980000257492065},{"id":"https://openalex.org/keywords/chemisorption","display_name":"chemisorption","score":0.7590000033378601},{"id":"https://openalex.org/keywords/physisorption","display_name":"physisorption","score":0.9520000219345093},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"electronic structure","score":0.42800000309944153},{"id":"https://openalex.org/keywords/band-gap","display_name":"band gap","score":0.6359999775886536},{"id":"https://openalex.org/keywords/n-type-semiconductors","display_name":"n-type semiconductors","score":0.7789999842643738},{"id":"https://openalex.org/keywords/impurity-states","display_name":"impurity states","score":0.6499999761581421},{"id":"https://openalex.org/keywords/oxygen-dissociation","display_name":"oxygen dissociation","score":0.7760000228881836},{"id":"https://openalex.org/keywords/no2-dissociation","display_name":"NO2 dissociation","score":0.9160000085830688},{"id":"https://openalex.org/keywords/activation-barrier","display_name":"activation barrier","score":0.5680000185966492}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7744377851486206},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6792441606521606},{"id":"https://openalex.org/C40636707","wikidata":"https://www.wikidata.org/wiki/Q13633683","display_name":"Fermi level","level":3,"score":0.6477270722389221},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6408678889274597},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.6235866546630859},{"id":"https://openalex.org/C2777619693","wikidata":"https://www.wikidata.org/wiki/Q539430","display_name":"Nanotube","level":3,"score":0.5899332165718079},{"id":"https://openalex.org/C181966813","wikidata":"https://www.wikidata.org/wiki/Q806352","display_name":"Band gap","level":2,"score":0.5618764758110046},{"id":"https://openalex.org/C114221277","wikidata":"https://www.wikidata.org/wiki/Q899743","display_name":"Vacancy defect","level":2,"score":0.484108567237854},{"id":"https://openalex.org/C22693506","wikidata":"https://www.wikidata.org/wiki/Q3075290","display_name":"Hybrid functional","level":3,"score":0.45498600602149963},{"id":"https://openalex.org/C2779892579","wikidata":"https://www.wikidata.org/wiki/Q912138","display_name":"Acceptor","level":2,"score":0.44626280665397644},{"id":"https://openalex.org/C45119746","wikidata":"https://www.wikidata.org/wiki/Q205949","display_name":"Exothermic reaction","level":2,"score":0.43100595474243164},{"id":"https://openalex.org/C71987851","wikidata":"https://www.wikidata.org/wiki/Q7216430","display_name":"Impurity","level":2,"score":0.4269316494464874},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.42258283495903015},{"id":"https://openalex.org/C513720949","wikidata":"https://www.wikidata.org/wiki/Q1778729","display_name":"Carbon nanotube","level":2,"score":0.34737712144851685},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3472813367843628},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.3208444118499756},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.31455492973327637},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.22316670417785645},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.20626413822174072},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.19715160131454468},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.18491724133491516},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.08941948413848877},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jp711105d","doi":"https://doi.org/10.1021/jp711105d","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp711105d","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":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":50,"referenced_works":["https://openalex.org/W1580491811","https://openalex.org/W1965752441","https://openalex.org/W1966750682","https://openalex.org/W1967652077","https://openalex.org/W1967768319","https://openalex.org/W1973146976","https://openalex.org/W1973316072","https://openalex.org/W1973567250","https://openalex.org/W1981368803","https://openalex.org/W1983825011","https://openalex.org/W1984049987","https://openalex.org/W1984764430","https://openalex.org/W1987266183","https://openalex.org/W1990216799","https://openalex.org/W1990309856","https://openalex.org/W1993528485","https://openalex.org/W1995532168","https://openalex.org/W2003821747","https://openalex.org/W2005862796","https://openalex.org/W2010545709","https://openalex.org/W2021894818","https://openalex.org/W2028238557","https://openalex.org/W2031063876","https://openalex.org/W2031430816","https://openalex.org/W2036113194","https://openalex.org/W2038947307","https://openalex.org/W2043201659","https://openalex.org/W2047066516","https://openalex.org/W2050030163","https://openalex.org/W2050059093","https://openalex.org/W2050939301","https://openalex.org/W2056046179","https://openalex.org/W2066686935","https://openalex.org/W2067557384","https://openalex.org/W2069611016","https://openalex.org/W2071340400","https://openalex.org/W2079622858","https://openalex.org/W2079704578","https://openalex.org/W2080547554","https://openalex.org/W2081023596","https://openalex.org/W2083706362","https://openalex.org/W2085467316","https://openalex.org/W2092417055","https://openalex.org/W2095421282","https://openalex.org/W2096103636","https://openalex.org/W2127437840","https://openalex.org/W2135376807","https://openalex.org/W2139085751","https://openalex.org/W2144946804","https://openalex.org/W2328074267"],"related_works":["https://openalex.org/W2996802216","https://openalex.org/W4402320550","https://openalex.org/W2103530158","https://openalex.org/W7116917990","https://openalex.org/W2765080068","https://openalex.org/W2603725325","https://openalex.org/W3041506145","https://openalex.org/W2967679509","https://openalex.org/W1995141193","https://openalex.org/W2098131641"],"abstract_inverted_index":{"Using":[0],"density":[1],"functional":[2],"theory":[3],"(DFT),":[4],"we":[5,187],"have":[6],"investigated":[7],"the":[8,58,78,88,93,100,111,138,142,149,165,172,184,198,204,213,225],"structural":[9],"and":[10,23,49,121,131,148,158,177,192,222],"electronic":[11],"properties":[12],"of":[13,73,113,167,217,227],"a":[14,37,66,114,235],"prototype":[15],"ZnO":[16,60,102,116,150],"(6,0)":[17,61,103,117],"zigzag":[18],"single-walled":[19],"nanotube":[20,151],"(SWNT)":[21],"with":[22,65,207],"without":[24],"oxygen":[25],"vacancy":[26],"(V":[27],"O":[28,42,80,119,140,190,200,206,210,218],"),":[29],"as":[30,32,36],"well":[31],"its":[33],"potential":[34],"application":[35],"sensor":[38],"for":[39],"gas":[40,146],"molecules":[41,124,147,156,174],"2,":[43,45],"H":[44,122],"CO,":[46,128],"NH":[47,129,159],"3,":[48,130],"NO":[50,132,178,193,228],"2":[51,120,123,133,176,179,191,194,219,229],".":[52],"The":[53,154,215],"DFT":[54],"calculation":[55],"shows":[56],"that":[57,72,189],"defect-free":[59,115],"SWNT":[62,104],"is":[63,96,220,230],"semiconducting":[64],"direct":[67],"band":[68,90],"gap":[69],"larger":[70],"than":[71],"bulk":[74],"ZnO.":[75],"By":[76],"introducing":[77],"V":[79,139,199,205],"defects,":[81,141],"localized":[82],"impurity":[83],"states":[84],"are":[85,125,134],"induced":[86],"above":[87],"valence":[89],"maximum":[91],"while":[92,127,224],"Fermi":[94],"level":[95],"lifted.":[97],"As":[98],"such,":[99],"defect-containing":[101],"becomes":[105,152],"an":[106],"n":[107],"-type":[108],"semiconductor.":[109],"On":[110],"sidewall":[112],"SWNT,":[118],"physisorbed":[126],"molecularly":[135],"chemisorbed.":[136],"With":[137],"binding":[143],"interaction":[144],"between":[145],"stronger.":[153],"electron-donor":[155],"(CO":[157],"3":[160],")":[161,180],"tend":[162,181],"to":[163,182],"enhance":[164],"concentration":[166],"major":[168],"carriers":[169],"(electrons),":[170],"whereas":[171],"electron-acceptor":[173],"(O":[175],"reduce":[183],"concentration.":[185],"Moreover,":[186],"find":[188],"can":[195],"dissociate":[196],"at":[197],"sites":[201],"through":[202],"filling":[203],"one":[208],"atomic":[209],"originated":[211],"from":[212],"adsorbates.":[214],"dissociation":[216,226],"exothermic":[221,232],"barrierless":[223],"also":[231],"but":[233],"entails":[234],"small":[236],"activation":[237],"barrier":[238],"(0.49":[239],"eV).":[240]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":14},{"year":2024,"cited_by_count":19},{"year":2023,"cited_by_count":17},{"year":2022,"cited_by_count":21},{"year":2021,"cited_by_count":26},{"year":2020,"cited_by_count":27},{"year":2019,"cited_by_count":16},{"year":2018,"cited_by_count":20},{"year":2017,"cited_by_count":23},{"year":2016,"cited_by_count":15},{"year":2015,"cited_by_count":16},{"year":2014,"cited_by_count":18},{"year":2013,"cited_by_count":19},{"year":2012,"cited_by_count":19}],"updated_date":"2026-11-15T12:55:33.944570","created_date":"2016-06-24T00:00:00"}