{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T18:57:17Z","timestamp":1783018637722,"version":"3.54.6"},"reference-count":48,"publisher":"Royal Society of Chemistry (RSC)","issue":"8","license":[{"start":{"date-parts":[[2025,1,27]],"date-time":"2025-01-27T00:00:00Z","timestamp":1737936000000},"content-version":"am","delay-in-days":392,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100004480","name":"Natural Science Foundation of Shanxi Province","doi-asserted-by":"publisher","award":["20210302123094"],"award-info":[{"award-number":["20210302123094"]}],"id":[{"id":"10.13039\/501100004480","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22202201"],"award-info":[{"award-number":["22202201"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22278296"],"award-info":[{"award-number":["22278296"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>Our theoretical calculations confirm that the selectivity of toluene is higher than that of benzene in the MTA process.<\/jats:p>","DOI":"10.1039\/d3cp04416e","type":"journal-article","created":{"date-parts":[[2024,1,27]],"date-time":"2024-01-27T17:01:26Z","timestamp":1706374886000},"page":"7137-7148","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["A density functional theory study on the mechanism of toluene from dimethylcyclopentane catalyzed by the [GaH]\n                    <sup>2+<\/sup>\n                    active site of Ga-ZSM-5"],"prefix":"10.1039","volume":"26","author":[{"given":"Hongyan","family":"Liu","sequence":"first","affiliation":[{"name":"College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, P. R. China"},{"name":"State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Furong","family":"Sun","sequence":"additional","affiliation":[{"name":"College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Junzhuo","family":"Xu","sequence":"additional","affiliation":[{"name":"College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1324-6726","authenticated-orcid":false,"given":"Hairong","family":"Zhang","sequence":"additional","affiliation":[{"name":"College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, P. R. China"},{"name":"State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tingting","family":"Wu","sequence":"additional","affiliation":[{"name":"College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shenghua","family":"Han","sequence":"additional","affiliation":[{"name":"College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shijun","family":"Zhang","sequence":"additional","affiliation":[{"name":"State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yan","family":"Mo","sequence":"additional","affiliation":[{"name":"State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lixia","family":"Ling","sequence":"additional","affiliation":[{"name":"State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China"},{"name":"College of Chemistry Engineering and Technology, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Riguang","family":"Zhang","sequence":"additional","affiliation":[{"name":"State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1334-7292","authenticated-orcid":false,"given":"Maohong","family":"Fan","sequence":"additional","affiliation":[{"name":"College of Engineering and Physical Sciences, and School of Energy Resources, University of Wyoming, Laramie, WY 82071, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9069-6720","authenticated-orcid":false,"given":"Baojun","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laoratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China"},{"name":"College of Chemistry Engineering and Technology, Taiyuan University of Technology, Taiyuan, Shanxi 030024, P. R. China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2024]]},"reference":[{"key":"D3CP04416E\/cit1\/1","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1016\/j.jcat.2006.11.032","volume":"246","author":"Joshi","year":"2007","journal-title":"J. Catal."},{"key":"D3CP04416E\/cit2\/1","first-page":"72","volume":"48","author":"Li","year":"2023","journal-title":"Low Carbon Chem. Chem. Indu."},{"key":"D3CP04416E\/cit3\/1","doi-asserted-by":"crossref","first-page":"7780","DOI":"10.1021\/acscatal.1c01422","volume":"11","author":"Li","year":"2021","journal-title":"ACS Catal."},{"key":"D3CP04416E\/cit4\/1","doi-asserted-by":"crossref","first-page":"13225","DOI":"10.1021\/acs.energyfuels.0c02373","volume":"34","author":"Ali","year":"2020","journal-title":"Energy Fuels"},{"key":"D3CP04416E\/cit5\/1","doi-asserted-by":"crossref","first-page":"746","DOI":"10.3389\/fchem.2019.00746","volume":"7","author":"Wu","year":"2019","journal-title":"Front. Chem."},{"key":"D3CP04416E\/cit6\/1","doi-asserted-by":"crossref","first-page":"369","DOI":"10.1016\/j.jaap.2016.08.018","volume":"121","author":"Wan","year":"2016","journal-title":"J. Anal. Appl. Pyrolysis"},{"key":"D3CP04416E\/cit7\/1","doi-asserted-by":"publisher","DOI":"10.3969\/j.issn.1001-9219.2019.03.002","volume":"44","author":"Jia","year":"2019","journal-title":"J. Nat. Gas Chem."},{"key":"D3CP04416E\/cit8\/1","doi-asserted-by":"crossref","first-page":"7742","DOI":"10.1021\/acs.iecr.8b00126","volume":"57","author":"Hsieh","year":"2018","journal-title":"Ind. Eng. Chem. Res."},{"key":"D3CP04416E\/cit9\/1","doi-asserted-by":"crossref","first-page":"6970","DOI":"10.1021\/acs.iecr.9b00295","volume":"58","author":"Xin","year":"2019","journal-title":"Ind. Eng. Chem. Res."},{"key":"D3CP04416E\/cit10\/1","doi-asserted-by":"crossref","first-page":"106770","DOI":"10.1016\/j.fuproc.2021.106770","volume":"216","author":"Liu","year":"2021","journal-title":"Fuel Process. Technol."},{"key":"D3CP04416E\/cit11\/1","doi-asserted-by":"crossref","first-page":"329","DOI":"10.1007\/BF00769305","volume":"20","author":"Ivar","year":"1993","journal-title":"Catal. Lett."},{"key":"D3CP04416E\/cit12\/1","doi-asserted-by":"crossref","first-page":"4584","DOI":"10.1021\/jp810350x","volume":"113","author":"Wang","year":"2009","journal-title":"J. Phys. Chem. C"},{"key":"D3CP04416E\/cit13\/1","doi-asserted-by":"crossref","first-page":"208","DOI":"10.1002\/cctc.201000286","volume":"3","author":"Lesthaeghe","year":"2011","journal-title":"ChemCatChem"},{"key":"D3CP04416E\/cit14\/1","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/j.jcat.2007.04.006","volume":"249","author":"Morten","year":"2007","journal-title":"J. Catal."},{"key":"D3CP04416E\/cit15\/1","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1021\/cs3006583","volume":"3","author":"Ilias","year":"2013","journal-title":"ACS Catal."},{"key":"D3CP04416E\/cit16\/1","doi-asserted-by":"crossref","first-page":"218","DOI":"10.1016\/j.catcom.2005.11.007","volume":"7","author":"Song","year":"2006","journal-title":"Catal. Commun."},{"key":"D3CP04416E\/cit17\/1","doi-asserted-by":"crossref","first-page":"1393","DOI":"10.3866\/PKU.WHXB20110631","volume":"27","author":"Li","year":"2011","journal-title":"Acta Phys. Sin."},{"key":"D3CP04416E\/cit18\/1","first-page":"715","volume":"29","author":"Zhang","year":"2008","journal-title":"Chin. J. Catal."},{"key":"D3CP04416E\/cit19\/1","first-page":"645","volume":"31","author":"Cao","year":"2010","journal-title":"Chin. J. Catal."},{"key":"D3CP04416E\/cit20\/1","doi-asserted-by":"crossref","first-page":"496","DOI":"10.1002\/cphc.201701020","volume":"19","author":"Ma","year":"2018","journal-title":"ChemPhysChem"},{"key":"D3CP04416E\/cit21\/1","doi-asserted-by":"crossref","first-page":"971","DOI":"10.1021\/jp036205m","volume":"108","author":"Joshi","year":"2004","journal-title":"J. Phys. Chem. B"},{"key":"D3CP04416E\/cit22\/1","doi-asserted-by":"crossref","first-page":"440","DOI":"10.1016\/j.jcat.2004.12.016","volume":"230","author":"Joshi","year":"2004","journal-title":"J. Catal."},{"key":"D3CP04416E\/cit23\/1","first-page":"418","volume":"10","author":"Cheng","year":"1996","journal-title":"J. Mol. Catal."},{"key":"D3CP04416E\/cit24\/1","first-page":"1367","volume":"33","author":"Zuo","year":"2013","journal-title":"Chin. J. Catal."},{"key":"D3CP04416E\/cit25\/1","doi-asserted-by":"crossref","first-page":"10988","DOI":"10.1039\/D0CP05778A","volume":"23","author":"Zhang","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D3CP04416E\/cit26\/1","doi-asserted-by":"crossref","first-page":"25","DOI":"10.1016\/j.jechem.2019.09.022","volume":"45","author":"Zhang","year":"2020","journal-title":"J. Energy Chem."},{"key":"D3CP04416E\/cit27\/1","doi-asserted-by":"crossref","first-page":"12432","DOI":"10.1002\/chem.201403972","volume":"20","author":"Wang","year":"2014","journal-title":"Chem. \u2013 Eur. J."},{"key":"D3CP04416E\/cit28\/1","doi-asserted-by":"crossref","first-page":"1526","DOI":"10.1002\/cphc.201201023","volume":"14","author":"Hemelsoet","year":"2013","journal-title":"ChemPhysChem"},{"key":"D3CP04416E\/cit29\/1","doi-asserted-by":"crossref","first-page":"4763","DOI":"10.1021\/ja994103x","volume":"122","author":"Haw","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"D3CP04416E\/cit30\/1","doi-asserted-by":"crossref","first-page":"9809","DOI":"10.1021\/acscatal.8b03076","volume":"8","author":"Gao","year":"2018","journal-title":"ACS Catal."},{"key":"D3CP04416E\/cit31\/1","doi-asserted-by":"crossref","first-page":"2234","DOI":"10.3390\/molecules26082234","volume":"26","author":"Feng","year":"2021","journal-title":"Molecules"},{"key":"D3CP04416E\/cit32\/1","doi-asserted-by":"crossref","first-page":"6146","DOI":"10.1021\/acscatal.7b04295","volume":"8","author":"Mansoor","year":"2018","journal-title":"ACS Catal."},{"key":"D3CP04416E\/cit33\/1","doi-asserted-by":"crossref","first-page":"5694","DOI":"10.1039\/C7CY01639E","volume":"7","author":"Xing","year":"2017","journal-title":"Catal. Sci. Technol."},{"key":"D3CP04416E\/cit34\/1","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1039\/a701790a","volume":"106","author":"Sherwood","year":"1997","journal-title":"Faraday Discuss."},{"key":"D3CP04416E\/cit35\/1","doi-asserted-by":"crossref","first-page":"6470","DOI":"10.1039\/C8SC02302F","volume":"9","author":"Chu","year":"2018","journal-title":"Chem. Sci."},{"key":"D3CP04416E\/cit36\/1","doi-asserted-by":"crossref","first-page":"4849","DOI":"10.1021\/jacs.7b12901","volume":"140","author":"Schreiber","year":"2018","journal-title":"J. Am. Chem. Soc."},{"key":"D3CP04416E\/cit37\/1","doi-asserted-by":"crossref","first-page":"9943","DOI":"10.1021\/jp9721107","volume":"101","author":"Ricchiardi","year":"1997","journal-title":"J. Phys. Chem. B"},{"key":"D3CP04416E\/cit38\/1","doi-asserted-by":"crossref","first-page":"106","DOI":"10.1016\/j.cattod.2005.04.017","volume":"105","author":"Joshi","year":"2005","journal-title":"Catal. Today"},{"key":"D3CP04416E\/cit39\/1","doi-asserted-by":"crossref","first-page":"20373","DOI":"10.1021\/acs.jpcc.1c06670","volume":"125","author":"Ashley","year":"2021","journal-title":"J. Phys. Chem. C"},{"key":"D3CP04416E\/cit40\/1","doi-asserted-by":"crossref","first-page":"1840","DOI":"10.1021\/jp509921r","volume":"119","author":"Li","year":"2015","journal-title":"J. Phys. Chem. C"},{"key":"D3CP04416E\/cit41\/1","doi-asserted-by":"crossref","first-page":"49","DOI":"10.1002\/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0","volume":"17","author":"Peng","year":"1996","journal-title":"J. Comput. Chem."},{"key":"D3CP04416E\/cit42\/1","doi-asserted-by":"crossref","first-page":"2154","DOI":"10.1063\/1.456010","volume":"90","author":"Gonzalez","year":"1989","journal-title":"J. Chem. Phys."},{"key":"D3CP04416E\/cit43\/1","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/j.jcat.2006.03.011","volume":"240","author":"Pidko","year":"2006","journal-title":"J. Catal."},{"key":"D3CP04416E\/cit44\/1","doi-asserted-by":"crossref","first-page":"4299","DOI":"10.1021\/acscatal.0c00838","volume":"10","author":"Hu","year":"2020","journal-title":"ACS Catal."},{"key":"D3CP04416E\/cit45\/1","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/j.micromeso.2011.05.016","volume":"147","author":"Serra","year":"2012","journal-title":"Microporous Mesoporous Mater."},{"key":"D3CP04416E\/cit46\/1","doi-asserted-by":"crossref","first-page":"118","DOI":"10.1016\/j.cattod.2015.11.031","volume":"227","author":"Rodeghero","year":"2016","journal-title":"Catal. Today"},{"key":"D3CP04416E\/cit47\/1","first-page":"10","volume":"41","author":"Jiang","year":"2016","journal-title":"J. Nat. Gas Chem."},{"key":"D3CP04416E\/cit48\/1","doi-asserted-by":"crossref","first-page":"110414","DOI":"10.1016\/j.micromeso.2020.110414","volume":"306","author":"Wongnongwa","year":"2020","journal-title":"Microporous Mesoporous Mater."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2024\/CP\/D3CP04416E","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,2]],"date-time":"2026-07-02T17:51:32Z","timestamp":1783014692000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/26\/8\/7137-7148\/802623"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024]]},"references-count":48,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2024,2,22]]}},"URL":"https:\/\/doi.org\/10.1039\/d3cp04416e","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024]]}}}