{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T13:55:43Z","timestamp":1790862943447,"version":"4.1.0"},"reference-count":64,"publisher":"Royal Society of Chemistry (RSC)","license":[{"start":{"date-parts":[[2027,9,18]],"date-time":"2027-09-18T00:00:00Z","timestamp":1821225600000},"content-version":"am","delay-in-days":625,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["52102164"],"award-info":[{"award-number":["52102164"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005046","name":"Natural Science Foundation of Heilongjiang Province","doi-asserted-by":"publisher","award":["PL2024F019"],"award-info":[{"award-number":["PL2024F019"]}],"id":[{"id":"10.13039\/501100005046","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>With the rapid development of energy storage and power batteries, thermal runaway of lithium-ion batteries (LIBs) poses serious safety risks.<\/jats:p>","DOI":"10.1039\/d6cp02300b","type":"journal-article","created":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T10:22:57Z","timestamp":1789726977000},"update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["The gas-sensitive properties of Ti\n                    <sub>2<\/sub>\n                    CO\n                    <sub>2<\/sub>\n                    MXene modified by transition metals (Ir and Rh) in relation to lithium-ion thermal runaway gases: a first-principles study"],"prefix":"10.1039","author":[{"given":"Yihua","family":"He","sequence":"first","affiliation":[{"name":"College of Science, Harbin University of Science and Technology, Harbin 150080, P. R. China"},{"name":"Heilongjiang Provincial Key Laboratory of Pattern Recognition and Information Perception, Harbin University of Science and Technology, Harbin, 150080, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5643-1940","authenticated-orcid":false,"given":"Xin","family":"Liu","sequence":"additional","affiliation":[{"name":"College of Science, Harbin University of Science and Technology, Harbin 150080, P. R. China"},{"name":"Heilongjiang Provincial Key Laboratory of Pattern Recognition and Information Perception, Harbin University of Science and Technology, Harbin, 150080, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chi","family":"Liu","sequence":"additional","affiliation":[{"name":"Heilongjiang Provincial Key Laboratory of Pattern Recognition and Information Perception, Harbin University of Science and Technology, Harbin, 150080, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6357-6048","authenticated-orcid":false,"given":"Tao","family":"Shen","sequence":"additional","affiliation":[{"name":"Heilongjiang Provincial Key Laboratory of Pattern Recognition and Information Perception, Harbin University of Science and Technology, Harbin, 150080, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6CP02300B\/cit1\/1","doi-asserted-by":"crossref","first-page":"140026","DOI":"10.1016\/j.colsurfa.2026.140026","volume":"738","author":"Lou","year":"2026","journal-title":"Colloids Surf., A"},{"key":"D6CP02300B\/cit2\/1","doi-asserted-by":"crossref","first-page":"135456","DOI":"10.1016\/j.colsurfa.2024.135456","volume":"704","author":"Wang","year":"2025","journal-title":"Colloids Surf., A"},{"key":"D6CP02300B\/cit3\/1","doi-asserted-by":"crossref","first-page":"769","DOI":"10.1016\/j.jechem.2025.06.025","volume":"109","author":"Deng","year":"2025","journal-title":"J. Energy Chem."},{"key":"D6CP02300B\/cit4\/1","doi-asserted-by":"crossref","first-page":"216624","DOI":"10.1016\/j.ccr.2025.216624","volume":"535","author":"Shao","year":"2025","journal-title":"Coord. Chem. Rev."},{"key":"D6CP02300B\/cit5\/1","doi-asserted-by":"crossref","first-page":"111162","DOI":"10.1016\/j.est.2024.111162","volume":"86","author":"Song","year":"2024","journal-title":"J. Energy Storage"},{"key":"D6CP02300B\/cit6\/1","doi-asserted-by":"crossref","first-page":"122777","DOI":"10.1016\/j.envres.2025.122777","volume":"286","author":"Sun","year":"2025","journal-title":"Environ. Res."},{"key":"D6CP02300B\/cit7\/1","doi-asserted-by":"crossref","first-page":"129875","DOI":"10.1016\/j.matchemphys.2024.129875","volume":"327","author":"Mistry","year":"2024","journal-title":"Mater. Chem. Phys."},{"key":"D6CP02300B\/cit8\/1","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1007\/s00894-024-05872-w","volume":"30","author":"Li","year":"2024","journal-title":"J. Mol. Model."},{"key":"D6CP02300B\/cit9\/1","doi-asserted-by":"crossref","first-page":"2584","DOI":"10.1039\/C5CS90037A","volume":"44","author":"Chhowalla","year":"2015","journal-title":"Chem. Soc. Rev."},{"key":"D6CP02300B\/cit10\/1","doi-asserted-by":"crossref","first-page":"205125","DOI":"10.1103\/PhysRevB.93.205125","volume":"93","author":"Khazaei","year":"2016","journal-title":"Phys. Rev. B"},{"key":"D6CP02300B\/cit11\/1","doi-asserted-by":"crossref","first-page":"13993","DOI":"10.1021\/acsanm.5c01022","volume":"8","author":"You","year":"2025","journal-title":"ACS Appl. Nano Mater."},{"key":"D6CP02300B\/cit12\/1","doi-asserted-by":"crossref","first-page":"1562","DOI":"10.1021\/acsomega.4c09428","volume":"10","author":"Huzaifa","year":"2024","journal-title":"ACS Omega"},{"key":"D6CP02300B\/cit13\/1","doi-asserted-by":"crossref","first-page":"109718","DOI":"10.1016\/j.mtcomm.2024.109718","volume":"40","author":"Li","year":"2024","journal-title":"Mater. Today Commun."},{"key":"D6CP02300B\/cit14\/1","doi-asserted-by":"crossref","first-page":"163118","DOI":"10.1016\/j.apsusc.2025.163118","volume":"698","author":"Wang","year":"2025","journal-title":"Appl. Surf. Sci."},{"key":"D6CP02300B\/cit15\/1","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1039\/C9NH00571D","volume":"5","author":"Zhan","year":"2020","journal-title":"Nanoscale Horiz."},{"key":"D6CP02300B\/cit16\/1","doi-asserted-by":"crossref","first-page":"1261","DOI":"10.1021\/acssensors.9b00127","volume":"4","author":"Yang","year":"2019","journal-title":"ACS Sensors"},{"key":"D6CP02300B\/cit17\/1","doi-asserted-by":"crossref","first-page":"17526","DOI":"10.1021\/acs.langmuir.4c01712","volume":"40","author":"Zhao","year":"2024","journal-title":"Langmuir"},{"key":"D6CP02300B\/cit18\/1","doi-asserted-by":"crossref","first-page":"12232","DOI":"10.1021\/acsami.2c22609","volume":"15","author":"Wang","year":"2023","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"D6CP02300B\/cit19\/1","doi-asserted-by":"crossref","first-page":"38384","DOI":"10.1038\/s41598-025-22339-x","volume":"15","author":"Kajal","year":"2025","journal-title":"Sci. Rep."},{"key":"D6CP02300B\/cit20\/1","doi-asserted-by":"crossref","first-page":"2470","DOI":"10.1021\/acsanm.1c04158","volume":"5","author":"Li","year":"2022","journal-title":"ACS Appl. Nano Mater."},{"key":"D6CP02300B\/cit21\/1","doi-asserted-by":"crossref","first-page":"144325","DOI":"10.1016\/j.apsusc.2019.144325","volume":"504","author":"Li","year":"2020","journal-title":"Appl. Surf. Sci."},{"key":"D6CP02300B\/cit22\/1","doi-asserted-by":"crossref","first-page":"128919","DOI":"10.1016\/j.physleta.2023.128919","volume":"477","author":"Zhou","year":"2023","journal-title":"Phys. Lett. A"},{"key":"D6CP02300B\/cit23\/1","doi-asserted-by":"crossref","first-page":"122317","DOI":"10.1016\/j.susc.2023.122317","volume":"734","author":"Dong","year":"2023","journal-title":"Surf. Sci."},{"key":"D6CP02300B\/cit24\/1","doi-asserted-by":"crossref","first-page":"112674","DOI":"10.1016\/j.diamond.2025.112674","volume":"158","author":"Hu","year":"2025","journal-title":"Diamond Relat. Mater."},{"key":"D6CP02300B\/cit25\/1","doi-asserted-by":"crossref","first-page":"164053","DOI":"10.1016\/j.apsusc.2025.164053","volume":"711","author":"Chlikhy","year":"2025","journal-title":"Appl. Surf. Sci."},{"key":"D6CP02300B\/cit26\/1","doi-asserted-by":"crossref","first-page":"e00294","DOI":"10.1016\/j.susmat.2021.e00294","volume":"29","author":"Wu","year":"2021","journal-title":"Sustainable Mater. Technol."},{"key":"D6CP02300B\/cit27\/1","doi-asserted-by":"crossref","first-page":"13030","DOI":"10.1039\/D6CP00094K","volume":"28","author":"Miao","year":"2026","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6CP02300B\/cit28\/1","doi-asserted-by":"crossref","first-page":"112376","DOI":"10.1016\/j.chemphys.2024.112376","volume":"586","author":"Wang","year":"2024","journal-title":"Chem. Phys."},{"key":"D6CP02300B\/cit29\/1","doi-asserted-by":"crossref","first-page":"111921","DOI":"10.1016\/j.mtcomm.2025.111921","volume":"44","author":"Yu","year":"2025","journal-title":"Mater. Today Commun."},{"key":"D6CP02300B\/cit30\/1","doi-asserted-by":"crossref","first-page":"111163","DOI":"10.1016\/j.diamond.2024.111163","volume":"146","author":"Yu","year":"2024","journal-title":"Diamond Relat. Mater."},{"key":"D6CP02300B\/cit31\/1","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1016\/j.cjph.2025.01.018","volume":"95","author":"Zhang","year":"2025","journal-title":"Chin. J. Phys."},{"key":"D6CP02300B\/cit32\/1","doi-asserted-by":"crossref","first-page":"109099","DOI":"10.1016\/j.surfin.2026.109099","volume":"88","author":"Huang","year":"2026","journal-title":"Surf. Interfaces"},{"key":"D6CP02300B\/cit33\/1","doi-asserted-by":"crossref","first-page":"e2548948","DOI":"10.1080\/00268976.2025.2548948","volume":"124","author":"Qin","year":"2026","journal-title":"Mol. Phys."},{"key":"D6CP02300B\/cit34\/1","doi-asserted-by":"crossref","first-page":"164696","DOI":"10.1016\/j.apsusc.2025.164696","volume":"716","author":"Zhu","year":"2026","journal-title":"Appl. Surf. Sci."},{"key":"D6CP02300B\/cit35\/1","doi-asserted-by":"crossref","first-page":"105","DOI":"10.1016\/j.ijhydene.2024.01.166","volume":"58","author":"Zhou","year":"2024","journal-title":"Int. J. Hydrogen Energy"},{"key":"D6CP02300B\/cit36\/1","doi-asserted-by":"crossref","first-page":"1272","DOI":"10.1107\/S0021889811038970","volume":"44","author":"Momma","year":"2011","journal-title":"J. Appl. Crystallogr."},{"key":"D6CP02300B\/cit37\/1","doi-asserted-by":"crossref","first-page":"2044","DOI":"10.1002\/jcc.21057","volume":"29","author":"Hafner","year":"2008","journal-title":"J. Comput. Chem."},{"key":"D6CP02300B\/cit38\/1","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"D6CP02300B\/cit39\/1","doi-asserted-by":"crossref","first-page":"8207","DOI":"10.1063\/1.1564060","volume":"118","author":"Heyd","year":"2003","journal-title":"J. Chem. Phys."},{"key":"D6CP02300B\/cit40\/1","doi-asserted-by":"crossref","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","author":"Adamo","year":"1999","journal-title":"J. Chem. Phys."},{"key":"D6CP02300B\/cit41\/1","doi-asserted-by":"crossref","first-page":"5029","DOI":"10.1063\/1.478401","volume":"110","author":"Ernzerhof","year":"1999","journal-title":"J. Chem. Phys."},{"key":"D6CP02300B\/cit42\/1","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"D6CP02300B\/cit43\/1","doi-asserted-by":"crossref","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","volume":"59","author":"Kresse","year":"1999","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D6CP02300B\/cit44\/1","doi-asserted-by":"crossref","first-page":"1405","DOI":"10.1039\/D3NA00017F","volume":"5","author":"Munawar","year":"2023","journal-title":"Nanoscale Adv."},{"key":"D6CP02300B\/cit45\/1","doi-asserted-by":"crossref","first-page":"128260","DOI":"10.1016\/j.seppur.2024.128260","volume":"352","author":"Xue","year":"2025","journal-title":"Sep. Purif. Technol."},{"key":"D6CP02300B\/cit46\/1","doi-asserted-by":"crossref","first-page":"33176","DOI":"10.1016\/j.ijhydene.2021.07.168","volume":"46","author":"Huang","year":"2021","journal-title":"Int. J. Hydrogen Energy"},{"key":"D6CP02300B\/cit47\/1","doi-asserted-by":"crossref","first-page":"22007","DOI":"10.1021\/acsnano.5c00864","volume":"19","author":"Yang","year":"2025","journal-title":"ACS Nano"},{"key":"D6CP02300B\/cit48\/1","doi-asserted-by":"crossref","first-page":"159006","DOI":"10.1016\/j.cej.2024.159006","volume":"504","author":"Guo","year":"2025","journal-title":"Chem. Eng. J."},{"key":"D6CP02300B\/cit49\/1","doi-asserted-by":"crossref","first-page":"164507","DOI":"10.1016\/j.apsusc.2025.164507","volume":"715","author":"Wongphen","year":"2026","journal-title":"Appl. Surf. Sci."},{"key":"D6CP02300B\/cit50\/1","doi-asserted-by":"crossref","first-page":"11753","DOI":"10.1021\/acs.langmuir.5c06900","volume":"42","author":"Qin","year":"2026","journal-title":"Langmuir"},{"key":"D6CP02300B\/cit51\/1","doi-asserted-by":"crossref","first-page":"109032","DOI":"10.1016\/j.surfin.2026.109032","volume":"88","author":"Khammuang","year":"2026","journal-title":"Surf. Interfaces"},{"key":"D6CP02300B\/cit52\/1","doi-asserted-by":"crossref","first-page":"100574","DOI":"10.1016\/j.flatc.2023.100574","volume":"42","author":"Lee","year":"2023","journal-title":"FlatChem"},{"key":"D6CP02300B\/cit53\/1","doi-asserted-by":"crossref","first-page":"9819","DOI":"10.1021\/acs.langmuir.4c01240","volume":"40","author":"Zeng","year":"2024","journal-title":"Langmuir"},{"key":"D6CP02300B\/cit54\/1","doi-asserted-by":"crossref","first-page":"112674","DOI":"10.1016\/j.diamond.2025.112674","volume":"158","author":"Hu","year":"2025","journal-title":"Diamond Relat. Mater."},{"key":"D6CP02300B\/cit55\/1","doi-asserted-by":"crossref","first-page":"115911","DOI":"10.1016\/j.comptc.2026.115911","volume":"1263","author":"Jiang","year":"2026","journal-title":"Comput. Theor. Chem."},{"key":"D6CP02300B\/cit56\/1","doi-asserted-by":"crossref","first-page":"144374","DOI":"10.1016\/j.apsusc.2019.144374","volume":"504","author":"Wang","year":"2020","journal-title":"Appl. Surf. Sci."},{"key":"D6CP02300B\/cit57\/1","doi-asserted-by":"crossref","first-page":"208352","DOI":"10.1016\/j.micrna.2025.208352","volume":"208","author":"Jiang","year":"2025","journal-title":"Micro Nanostruct."},{"key":"D6CP02300B\/cit58\/1","doi-asserted-by":"crossref","first-page":"121988","DOI":"10.1016\/j.susc.2021.121988","volume":"717","author":"Roohi","year":"2022","journal-title":"Surf. Sci."},{"key":"D6CP02300B\/cit59\/1","doi-asserted-by":"crossref","first-page":"e01051","DOI":"10.1016\/j.cocom.2025.e01051","volume":"44","author":"Santos","year":"2025","journal-title":"Comput. Condens. Matter."},{"key":"D6CP02300B\/cit60\/1","doi-asserted-by":"crossref","first-page":"114204","DOI":"10.1016\/j.commatsci.2025.114204","volume":"259","author":"Ould-Mohamed","year":"2025","journal-title":"Comput. Mater. Sci."},{"issue":"28","key":"D6CP02300B\/cit61\/1","doi-asserted-by":"crossref","first-page":"13667","DOI":"10.1021\/acs.jpcc.3c01894","volume":"127","author":"Ribeiro","year":"2023","journal-title":"J. Phys. Chem. C"},{"key":"D6CP02300B\/cit62\/1","doi-asserted-by":"crossref","first-page":"102038","DOI":"10.1016\/j.mtchem.2024.102038","volume":"38","author":"Wu","year":"2024","journal-title":"Mater. Today Chem."},{"key":"D6CP02300B\/cit63\/1","doi-asserted-by":"crossref","first-page":"4056","DOI":"10.1021\/acsanm.3c00583","volume":"6","author":"Zhang","year":"2023","journal-title":"ACS Appl. Nano Mater."},{"key":"D6CP02300B\/cit64\/1","doi-asserted-by":"crossref","first-page":"475","DOI":"10.1016\/j.apsusc.2019.02.171","volume":"479","author":"Shu","year":"2019","journal-title":"Appl. Surf. Sci."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/CP\/article-pdf\/doi\/10.1039\/D6CP02300B\/0\/D6CP02300B.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T12:56:46Z","timestamp":1790859406000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/CP\/article-lookup\/doi\/10.1039\/D6CP02300B"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":64,"URL":"https:\/\/doi.org\/10.1039\/d6cp02300b","relation":{"has-review":[{"id-type":"doi","id":"10.1039\/D6CP02300B\/v1\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02300B\/v1\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02300B\/v4\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02300B\/v4\/response1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02300B\/v2\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02300B\/v2\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02300B\/v2\/response1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02300B\/v1\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02300B\/v3\/decision1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02300B\/v3\/response1","asserted-by":"object"},{"id-type":"doi","id":"10.1039\/D6CP02300B\/v2\/decision1","asserted-by":"object"}]},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}