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We first screen the support effect according to the stability of a single metal atom and find that Sc and Ti supported on Ti<jats:sub>2<\/jats:sub>CO<jats:sub>2<\/jats:sub> have stronger adsorption energy than the cohesive energy of their bulk counterparts and therefore, we selected Sc and Ti supported on Ti<jats:sub>2<\/jats:sub>CO<jats:sub>2<\/jats:sub> for further catalytic reactions. The stability and the potential catalytic reactivity are verified by electronic structure and charge transfer analysis. Both Eley\u2013Rideal (ER) and Langmuir\u2013Hinshelwood (LH) mechanisms are considered in this study, and lower energy barriers of 0.002 and 0.37\u2005eV were found in the ER mechanism compared to the LH mechanism, which are 0.25 and 0.34\u2005eV for Sc and Ti catalysts, respectively. Moreover, kinetic ER and LH mechanisms are favorable for both Sc\u2010 and Ti\/Ti<jats:sub>2<\/jats:sub>CO<jats:sub>2<\/jats:sub> because of the comparable energy barrier to other metals and SAC supported on 2D materials. However, Ti\/Ti<jats:sub>2<\/jats:sub>CO<jats:sub>2<\/jats:sub> catalyst is thermodynamically unfavorable. Based on these calculations, we propose that Sc supported on Ti<jats:sub>2<\/jats:sub>CO<jats:sub>2<\/jats:sub> is the best catalyst for CO\u2010oxidation. The current study not only broadens the scope of the single\u2010atom Sc catalyst but also extends the consideration of MXene support for catalyst optimization.<\/jats:p>","DOI":"10.1002\/cphc.202100436","type":"journal-article","created":{"date-parts":[[2021,8,14]],"date-time":"2021-08-14T06:19:35Z","timestamp":1628921975000},"page":"2352-2361","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":25,"title":["Stability and Catalytic Performance of Single\u2010Atom Supported on Ti<sub>2<\/sub>CO<sub>2<\/sub> for Low\u2010Temperature CO Oxidation: A First\u2010Principles Study"],"prefix":"10.1002","volume":"22","author":[{"given":"Sajjad","family":"Ali","sequence":"first","affiliation":[{"name":"Department of Physics Southern University of Science and Technology  Shenzhen 518055 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zijuan","family":"Xie","sequence":"additional","affiliation":[{"name":"Department of Physics Southern University of Science and Technology  Shenzhen 518055 China"},{"name":"Institute for Quantum Science and Engineering Southern University of Science and Technology  Shenzhen 518055 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hu","family":"Xu","sequence":"additional","affiliation":[{"name":"Department of Physics Southern University of Science and Technology  Shenzhen 518055 China"},{"name":"Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology  Shenzhen 518055 China"},{"name":"Shenzhen Key Laboratory of for Advanced Quantum Functional Materials and Devices Southern University of Science and Technology  Shenzhen 518055 China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2021,9,27]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1095"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.201402573"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja030544b"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.201402108"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature07194"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/ar300361m"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1039\/C8TA12353E"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7TA03551A"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.9b07557"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP03793G"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/aenm.201701343"},{"key":"e_1_2_8_12_1","volume":"2","author":"Cheng C.","year":"2019","journal-title":"Adv. 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