{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T01:32:35Z","timestamp":1760059955991,"version":"build-2065373602"},"reference-count":63,"publisher":"MDPI AG","issue":"15","license":[{"start":{"date-parts":[[2025,7,23]],"date-time":"2025-07-23T00:00:00Z","timestamp":1753228800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"National Key Research and Development Program of China","award":["2021YFA1500403","22372105","JYTZD2023183"],"award-info":[{"award-number":["2021YFA1500403","22372105","JYTZD2023183"]}]},{"name":"National Natural Science Foundation of China","award":["2021YFA1500403","22372105","JYTZD2023183"],"award-info":[{"award-number":["2021YFA1500403","22372105","JYTZD2023183"]}]},{"name":"Education Office of Liaoning Province","award":["2021YFA1500403","22372105","JYTZD2023183"],"award-info":[{"award-number":["2021YFA1500403","22372105","JYTZD2023183"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Inspired by the active site of methane monooxygenase, we designed a Cu2O cluster anchored in the six-membered nitrogen cavity of a C2N monolayer (Cu2O@C2N) as a stable and efficient enzyme-like catalyst. Density functional theory (DFT) calculations reveal that the bridged Cu-O-Cu structure within C2N exhibits strong electronic coupling, which is favorable for methanol formation. Two competing mechanisms\u2014the concerted and radical-rebound pathways\u2014were systematically investigated, with the former being energetically preferred due to lower energy barriers and more stable intermediate states. Furthermore, strain engineering was employed to tune the geometric and electronic structure of the Cu-O-Cu site. Biaxial strain modulates the Cu-O-Cu bond angle, adsorption properties, and d-band center alignment, thereby selectively enhancing the concerted pathway. A volcano-like trend was observed between the applied strain and the methanol formation barrier, with 1% tensile strain yielding the overall energy barrier to methanol formation (\u0394Goverall) as low as 1.31 eV. N2O effectively regenerated the active site and demonstrated strain-responsive kinetics. The electronic descriptor \u0394\u03b5 (\u03b5d \u2212 \u03b5p) captured the structure\u2013activity relationship, confirming the role of strain in regulating catalytic performance. This work highlights the synergy between geometric confinement and mechanical modulation, offering a rational design strategy for advanced C1 activation catalysts.<\/jats:p>","DOI":"10.3390\/molecules30153073","type":"journal-article","created":{"date-parts":[[2025,7,23]],"date-time":"2025-07-23T08:02:06Z","timestamp":1753257726000},"page":"3073","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Strain Engineering of Cu2O@C2N for Enhanced Methane-to-Methanol Conversion"],"prefix":"10.3390","volume":"30","author":[{"given":"Shuxin","family":"Kuai","sequence":"first","affiliation":[{"name":"Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8895-2054","authenticated-orcid":false,"given":"Bo","family":"Li","sequence":"additional","affiliation":[{"name":"Institute of Catalysis for Energy and Environment, College of Chemistry and Chemical Engineering, Shenyang Normal University, Shenyang 110034, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4060-8830","authenticated-orcid":false,"given":"Jingyao","family":"Liu","sequence":"additional","affiliation":[{"name":"Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun 130023, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,7,23]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"2284","DOI":"10.1039\/C7CC08713F","article-title":"A High Performance Catalyst for Methane Conversion to Methanol: Graphene Supported Single Atom Co","volume":"54","author":"Yuan","year":"2018","journal-title":"Chem. 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