{"id":"https://openalex.org/W2017362360","doi":"https://doi.org/10.1021/j100030a017","title":"Density Functional Theory Calculations of the Activation of Methanol by a Broensted Zeolitic Proton","display_name":"Density Functional Theory Calculations of the Activation of Methanol by a Broensted Zeolitic Proton","publication_year":1995,"publication_date":"1995-07-01","ids":{"openalex":"https://openalex.org/W2017362360","doi":"https://doi.org/10.1021/j100030a017","mag":"2017362360"},"language":"en","primary_location":{"id":"doi:10.1021/j100030a017","doi":"https://doi.org/10.1021/j100030a017","is_oa":false,"landing_page_url":"https://doi.org/10.1021/j100030a017","pdf_url":null,"source":{"id":"https://openalex.org/S24459064","display_name":"The Journal of Physical Chemistry","issn_l":"0022-3654","issn":["0022-3654","1541-5740"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"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","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://research.tue.nl/en/publications/52e19e2e-4246-44bc-b5a3-467fbb04a048","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5113697608","display_name":"S. R. Blaszkowski","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I122140584","display_name":"Universidade Federal do Rio de Janeiro","ror":"https://ror.org/03490as77","country_code":"BR","type":"education","lineage":["https://openalex.org/I122140584"]},{"id":"https://openalex.org/I83019370","display_name":"Eindhoven University of Technology","ror":"https://ror.org/02c2kyt77","country_code":"NL","type":"education","lineage":["https://openalex.org/I83019370"]}],"countries":["BR","NL"],"is_corresponding":false,"raw_author_name":"S. R. Blaszkowski","raw_affiliation_strings":["Eindhoven University of Technology","Bloco \"A\", Rio de Janeiro, RJ, 21949-900 Brazil","Institute of Catalysis, Laboratory of Inorganic Chemistry and Catalysisflheory Group, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands,","Instituto de Quimica, Departamento de Fisico-Quimica, Universidade Federal do Rio de Janeiro, Ilha do Fundiio, Cidade Universithria, CT,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Eindhoven University of Technology","institution_ids":["https://openalex.org/I83019370"]},{"raw_affiliation_string":"Bloco \"A\", Rio de Janeiro, RJ, 21949-900 Brazil","institution_ids":[]},{"raw_affiliation_string":"Institute of Catalysis, Laboratory of Inorganic Chemistry and Catalysisflheory Group, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands,","institution_ids":["https://openalex.org/I83019370"]},{"raw_affiliation_string":"Instituto de Quimica, Departamento de Fisico-Quimica, Universidade Federal do Rio de Janeiro, Ilha do Fundiio, Cidade Universithria, CT,","institution_ids":["https://openalex.org/I122140584"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5002902818","display_name":"Rutger A. van Santen","orcid":"https://orcid.org/0000-0003-1835-4520","observed_orcids":["https://orcid.org/0000-0003-1835-4520"]},"institutions":[{"id":"https://openalex.org/I122140584","display_name":"Universidade Federal do Rio de Janeiro","ror":"https://ror.org/03490as77","country_code":"BR","type":"education","lineage":["https://openalex.org/I122140584"]},{"id":"https://openalex.org/I83019370","display_name":"Eindhoven University of Technology","ror":"https://ror.org/02c2kyt77","country_code":"NL","type":"education","lineage":["https://openalex.org/I83019370"]}],"countries":["BR","NL"],"is_corresponding":false,"raw_author_name":"R. A. van Santen","raw_affiliation_strings":["Eindhoven University of Technology","Bloco \"A\", Rio de Janeiro, RJ, 21949-900 Brazil","Institute of Catalysis, Laboratory of Inorganic Chemistry and Catalysisflheory Group, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands,","Instituto de Quimica, Departamento de Fisico-Quimica, Universidade Federal do Rio de Janeiro, Ilha do Fundiio, Cidade Universithria, CT,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Eindhoven University of Technology","institution_ids":["https://openalex.org/I83019370"]},{"raw_affiliation_string":"Bloco \"A\", Rio de Janeiro, RJ, 21949-900 Brazil","institution_ids":[]},{"raw_affiliation_string":"Institute of Catalysis, Laboratory of Inorganic Chemistry and Catalysisflheory Group, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands,","institution_ids":["https://openalex.org/I83019370"]},{"raw_affiliation_string":"Instituto de Quimica, Departamento de Fisico-Quimica, Universidade Federal do Rio de Janeiro, Ilha do Fundiio, Cidade Universithria, CT,","institution_ids":["https://openalex.org/I122140584"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":14.9588,"has_fulltext":false,"cited_by_count":172,"citation_normalized_percentile":{"value":0.99771008,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"99","issue":"30","first_page":"11728","last_page":"11738"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10353","display_name":"Zeolite Catalysis and Synthesis","score":0.9848999977111816,"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"}},"topics":[{"id":"https://openalex.org/T10353","display_name":"Zeolite Catalysis and Synthesis","score":0.9848999977111816,"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/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.004999999888241291,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0019000000320374966,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/methanol-activation","display_name":"methanol activation","score":0.9679999947547913},{"id":"https://openalex.org/keywords/brnsted-acid-sites","display_name":"Br\u00f8nsted acid sites","score":0.800000011920929},{"id":"https://openalex.org/keywords/zeolites","display_name":"zeolites","score":0.5979999899864197},{"id":"https://openalex.org/keywords/hydrogen-exchange","display_name":"hydrogen exchange","score":0.7730000019073486},{"id":"https://openalex.org/keywords/methanol-dehydration","display_name":"methanol dehydration","score":0.9760000109672546},{"id":"https://openalex.org/keywords/adsorption-modes","display_name":"adsorption modes","score":0.6949999928474426},{"id":"https://openalex.org/keywords/activation-barrier","display_name":"activation barrier","score":0.8040000200271606},{"id":"https://openalex.org/keywords/rate-constants","display_name":"rate constants","score":0.859000027179718},{"id":"https://openalex.org/keywords/transition-state-theory","display_name":"transition state theory","score":0.8560000061988831},{"id":"https://openalex.org/keywords/desorption-energy","display_name":"desorption energy","score":0.4580000042915344}],"concepts":[{"id":"https://openalex.org/C2778805511","wikidata":"https://www.wikidata.org/wiki/Q1713","display_name":"Citation","level":2,"score":0.6531664133071899},{"id":"https://openalex.org/C2778447006","wikidata":"https://www.wikidata.org/wiki/Q1156474","display_name":"Icon","level":2,"score":0.5371087193489075},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5247300267219543},{"id":"https://openalex.org/C518677369","wikidata":"https://www.wikidata.org/wiki/Q202833","display_name":"Social media","level":2,"score":0.4221423864364624},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.40504834055900574},{"id":"https://openalex.org/C161191863","wikidata":"https://www.wikidata.org/wiki/Q199655","display_name":"Library science","level":1,"score":0.28910234570503235},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.2550280690193176},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":8,"locations":[{"id":"doi:10.1021/j100030a017","doi":"https://doi.org/10.1021/j100030a017","is_oa":false,"landing_page_url":"https://doi.org/10.1021/j100030a017","pdf_url":null,"source":{"id":"https://openalex.org/S24459064","display_name":"The Journal of Physical Chemistry","issn_l":"0022-3654","issn":["0022-3654","1541-5740"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"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","raw_type":"journal-article"},{"id":"pmh:oai:pure.tue.nl:openaire/52e19e2e-4246-44bc-b5a3-467fbb04a048","doi":null,"is_oa":true,"landing_page_url":"https://research.tue.nl/en/publications/52e19e2e-4246-44bc-b5a3-467fbb04a048","pdf_url":null,"source":{"id":"https://openalex.org/S4406922641","display_name":"TU/e Research Portal","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Blaszkowski, S R & Santen, van, R A 1995, 'Density functional theory calculations of the activation of methanol by a Bronsted zeolitic proton', Journal of Physical Chemistry, vol. 99, no. 30, pp. 11728-11738. https://doi.org/10.1021/j100030a017","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.586.5338","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.586.5338","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://alexandria.tue.nl/repository/freearticles/590963.pdf","raw_type":"text"},{"id":"pmh:590963","doi":null,"is_oa":false,"landing_page_url":"http://library.tue.nl/csp/dare/LinkToRepository.csp?recordnumber=590963","pdf_url":null,"source":{"id":"https://openalex.org/S4406922641","display_name":"TU/e Research Portal","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN:0022-3654","raw_type":"Article / Letter to the editor"},{"id":"pmh:oai:library.tue.nl:590963","doi":null,"is_oa":false,"landing_page_url":"http://repository.tue.nl/590963","pdf_url":null,"source":{"id":"https://openalex.org/S4406922641","display_name":"TU/e Research Portal","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN:0022-3654","raw_type":"Article / Letter to the editor"},{"id":"pmh:tue:oai:library.tue.nl:590963","doi":null,"is_oa":false,"landing_page_url":"http://repository.tue.nl/590963","pdf_url":null,"source":{"id":"https://openalex.org/S4406922641","display_name":"TU/e Research Portal","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Physical Chemistry, 99(30), 11728","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:tue:oai:pure.tue.nl:publications/52e19e2e-4246-44bc-b5a3-467fbb04a048","doi":null,"is_oa":true,"landing_page_url":"https://research.tue.nl/nl/publications/52e19e2e-4246-44bc-b5a3-467fbb04a048","pdf_url":null,"source":{"id":"https://openalex.org/S4406922641","display_name":"TU/e Research Portal","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Physical Chemistry, 99(30), 11728 - 11738. American Chemical Society","raw_type":"info:eu-repo/semantics/article"},{"id":"mag:2186351636","doi":null,"is_oa":false,"landing_page_url":"https://alexandria.tue.nl/repository/freearticles/590963.pdf","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:pure.tue.nl:openaire/52e19e2e-4246-44bc-b5a3-467fbb04a048","doi":null,"is_oa":true,"landing_page_url":"https://research.tue.nl/en/publications/52e19e2e-4246-44bc-b5a3-467fbb04a048","pdf_url":null,"source":{"id":"https://openalex.org/S4406922641","display_name":"TU/e Research Portal","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Blaszkowski, S R & Santen, van, R A 1995, 'Density functional theory calculations of the activation of methanol by a Bronsted zeolitic proton', Journal of Physical Chemistry, vol. 99, no. 30, pp. 11728-11738. https://doi.org/10.1021/j100030a017","raw_type":"info:eu-repo/semantics/article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":3,"referenced_works":["https://openalex.org/W603443959","https://openalex.org/W2056942938","https://openalex.org/W2098787362"],"related_works":["https://openalex.org/W7046613010","https://openalex.org/W2186351636","https://openalex.org/W2107134502","https://openalex.org/W7101078576","https://openalex.org/W7073704634","https://openalex.org/W7074191478","https://openalex.org/W1969723031","https://openalex.org/W2047939866","https://openalex.org/W2034695598","https://openalex.org/W2044301796"],"abstract_inverted_index":{"Density":[0],"functional":[1],"theory":[2,201],"is":[3,93,162],"used":[4],"to":[5,43,66,72,98,123,133,164,173],"determine":[6],"transition":[7,69,197],"states,":[8],"adsorption,":[9],"and":[10,21,23,32,46,52,153,183,186],"dissociative":[11],"complexes":[12],"of":[13,29,34,59,105,127,150,168],"Bronsted-":[14],"acid-activated":[15],"methanol.":[16],"The":[17,38,55,85,138],"respective":[18],"activation":[19,39,181],"barriers":[20,40],"adsorption":[22,151,155],"desorption":[24],"energies":[25],"for":[26,49,111],"the":[27,60,76,99,106,119,124,128,134,159,165,169,174,179],"reactions":[28,113],"hydrogen":[30,50,61],"exchange":[31,51,62],"dehydration":[33,86,139],"methanol":[35,114],"are":[36],"presented.":[37],"were":[41],"found":[42,65],"be":[44,67],"11":[45],"212":[47],"kJ/mol":[48],"dehydration,":[53],"respectively.":[54],"methoxonium":[56],"ion":[57],"intermediate":[58],"reaction":[63,87,140,190,199],"was":[64],"a":[68,73,82,89,94,143],"state":[70,198],"corresponding":[71],"maximum":[74],"in":[75],"potential":[77],"energy":[78],"surface,":[79],"rather":[80],"than":[81],"chemisorbed":[83],"species.":[84],"forms":[88],"methoxy":[90],"group":[91,96,121,161],"that":[92,110],"methyl":[95,160],"surface-bonded":[97],"basic":[100,125,166],"oxygen":[101,126,167],"lattice.":[102],"An":[103],"analysis":[104],"equilibrium":[107],"constants":[108,192],"shows":[109],"both":[112],"will":[115],"adsorb":[116],"initially":[117],"with":[118],"hydroxyl":[120],"directed":[122,163],"zeolite":[129,170,175],"cluster":[130],"model,":[131],"perpendicular":[132],"zeolitic":[135],"surface":[136,176],"(end-on).":[137],"proceeds":[141],"via":[142],"fast":[144],"equilibration":[145],"between":[146],"this":[147],"first":[148],"mode":[149,156],"(end-on)":[152],"an":[154],"where":[157],"now":[158],"cluster,":[171],"parallel":[172],"(side-on).":[177],"From":[178],"calculated":[180],"barrier":[182],"vibrational,":[184],"rotational,":[185],"translational":[187],"partition":[188],"functions,":[189],"rate":[191,200],"have":[193],"been":[194],"evaluated":[195],"using":[196]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":4}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}
