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While interstellar grains are known to enhance encounter rates and dissipate energy from exothermic reactions, their potential as chemical catalysts remain less explored. Here, we present mechanistic insights into the Fischer\u2010Tropsch\u2010type methanol (FTT\u2010CH<jats:sub>3<\/jats:sub>OH) synthesis by reactivity of CO with H<jats:sub>2<\/jats:sub> and using cosmic FeS surfaces as heterogeneous catalysts. Periodic quantum chemical calculations were employed to characterize the potential energy surface of the reactions on the (011) and (001) FeS surfaces, considering different Fe coordination environments and S vacancies. Kinetic calculations were also conducted to assess catalytic capacity and allocate reaction processes within the astrochemical framework. Our findings demonstrate the feasibility of FeS\u2010based astrocatalysis in the FTT\u2010CH<jats:sub>3<\/jats:sub>OH synthesis. The reactions and their energetics were elucidated from a mechanistic standpoint. Kinetic analysis demonstrates the temperature dependency of the simulated processes, underscoring the compulsory need of energy sources considering the astrophysical scenario. Our results provide insights into the presence of CH<jats:sub>3<\/jats:sub>OH in diverse regions where current models struggle to explain its observational quantity.<\/jats:p>","DOI":"10.1002\/cphc.202400272","type":"journal-article","created":{"date-parts":[[2024,5,28]],"date-time":"2024-05-28T10:48:55Z","timestamp":1716893335000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Formation of Methanol via Fischer\u2010Tropsch Catalysis by Cosmic Iron Sulphide"],"prefix":"10.1002","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1290-7019","authenticated-orcid":false,"given":"Berta","family":"Martinez\u2010Bachs","sequence":"first","affiliation":[{"name":"Departament de Qu\u00edmica Universitat Aut\u00f2noma de Barcelona  08193 Bellaterra Catalonia Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexia","family":"Anguera\u2010Gonzalez","sequence":"additional","affiliation":[{"name":"Departament de Qu\u00edmica Universitat Aut\u00f2noma de Barcelona  08193 Bellaterra Catalonia Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8435-3297","authenticated-orcid":false,"given":"Gerard","family":"Pareras","sequence":"additional","affiliation":[{"name":"Departament de Qu\u00edmica Universitat Aut\u00f2noma de Barcelona  08193 Bellaterra Catalonia Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9637-4554","authenticated-orcid":false,"given":"Albert","family":"Rimola","sequence":"additional","affiliation":[{"name":"Departament de Qu\u00edmica Universitat Aut\u00f2noma de Barcelona  08193 Bellaterra Catalonia Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,7,12]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00159-012-0056-x"},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00159-016-0093-y"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.3847\/1538-4365\/ac2a48"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.22.679"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361:20030526"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1086\/378038"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-astro-082708-101654"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1080\/0144235X.2017.1293974"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.3847\/1538-4357\/aa961d"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1039\/c2cs35066a"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1039\/D3FD00106G"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.3847\/1538-4365\/ac480e"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/ar050049f"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.1600285"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1135841"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijms23084252"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1088\/0004-637X\/769\/1\/34"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1093\/mnrasl\/slv009"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361:20065560"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1086\/588035"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-astro-032620-021927"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.3847\/1538-4365\/ab9ec8"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molap.2017.11.001"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1673836"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1086\/150754"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr400156b"},{"key":"e_1_2_9_27_1","volume-title":"The Solid Particles of Interstellar Space. 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