{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,31]],"date-time":"2026-10-31T04:19:17Z","timestamp":1793420357754,"version":"4.5.0"},"reference-count":54,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2025,2,11]],"date-time":"2025-02-11T00:00:00Z","timestamp":1739232000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2025,2,11]],"date-time":"2025-02-11T00:00:00Z","timestamp":1739232000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemistryOpen"],"published-print":{"date-parts":[[2025,5]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The environmentally friendly conversion of methane to value\u2010added chemicals is studied by ab\u2010initio calculations. We focus on the adsorption and dehydrogenation of methane were investigated on Ir13 cluster supported by boron nitrogen co\u2010doped graphene (BNG). We show that the BNG\u2010Ir\n                    <jats:sub>13<\/jats:sub>\n                    cluster with low oxygen coverage exhibits more negative adsorption energy of methane (\u22120.44\u2005eV) and lower activation energy barrier for its dissociation (1.24\u2005eV for the second dehydrogenation step) compared to the cluster with high oxygen coverage. Next, assuming abundant CH\n                    <jats:sub>3<\/jats:sub>\n                    and CH\n                    <jats:sub>2<\/jats:sub>\n                    species due to a proper temperature control preventing further dehydrogenation, we study competitive C\u2212O coupling reactions leading to the formation of value\u2010added chemicals. The activation energy barriers for the formation of methanol and formaldehyde are on BNG\u2010Ir\n                    <jats:sub>13<\/jats:sub>\n                    are once again lower at a lower oxygen coverage. Furthermore, we study hydrogen recombination and confirm that H\n                    <jats:sub>2<\/jats:sub>\n                    molecules can be formed on these surfaces. Based on these findings, the low\u2010oxygen\u2010coverage BNG\u2010Ir\n                    <jats:sub>13<\/jats:sub>\n                    cluster emerges as a promising catalyst for the selective conversion of methane to methanol and formaldehyde, as well as for hydrogen production.\n                  <\/jats:p>","DOI":"10.1002\/open.202400287","type":"journal-article","created":{"date-parts":[[2025,2,12]],"date-time":"2025-02-12T00:40:01Z","timestamp":1739320801000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Formation of C\n                    <sub>1<\/sub>\n                    oxygenates by Activation of Methane on B, N Co\u2010Doped Graphene Surface Decorated by Oxygen Pre\u2010Covered Ir\n                    <sub>13<\/sub>\n                    Cluster: A First Principles Study"],"prefix":"10.1002","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-9554-8041","authenticated-orcid":false,"given":"Jemal Yimer","family":"Damte","sequence":"first","affiliation":[{"name":"Department of Physics and NTIS \u2013 European Centre of Excellence University of West Bohemia in Pilsen  Univerzitni 8 30614 Plzen Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiri","family":"Houska","sequence":"additional","affiliation":[{"name":"Department of Physics and NTIS \u2013 European Centre of Excellence University of West Bohemia in Pilsen  Univerzitni 8 30614 Plzen Czech Republic"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,2,11]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/la501184b"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00534"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.6b09548"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201202802"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.6b01721"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.201601563"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b11010"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuproc.2016.01.023"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.rser.2016.05.082"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1872-2067(15)61097-X"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.6b00139"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.6b02372"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.7b00588"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b08668"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2219448"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CC07893A"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/ie1018113"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp9097292"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.7b04417"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mcat.2017.01.018"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CY01879C"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep01625"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1039\/C5CY00118H"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.7b09284"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.6b00440"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2012.08.057"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp107366z"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200352703"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2012.03.080"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP04881D"},{"key":"e_1_2_8_31_1","first-page":"299","volume":"356","author":"Liang T. 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