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While metal\u2013metal \u03c3-bond-mediated pathways have recently emerged as an effective strategy, how mixed ligands regulate reactivity of dual-metal centers remains poorly understood. Herein, we investigate the reactivity of Nb3N3\u2013xOx+ (x = 0\u20133) clusters toward CH4 using time-of-flight mass spectrometry combined with theoretical calculations. A clear evolution of reactivity is observed upon stepwise substitution of N with O, with reaction channels shifting from exclusive adsorption (Nb3N3+) to concurrent adsorption and dehydrogenation (Nb3N2O+, Nb3NO2+), and ultimately to efficient dehydrogenation (Nb3O3+). Mechanistic analysis reveals that methane activation occurs at Nb\u2013Nb dual-metal centers, whose reactivity is governed by ligand-controlled number and distribution of Nb\u2013Nb \u03c3 bonds. Nitrogen ligands disrupt \u03c3 bonding and reduce active sites, whereas oxygen ligands preserve intact dinuclear motifs and promote synergistic C\u2013H activation. These findings clarify how ligand coordination controls metal\u2013metal bonding and governs dual-metal site reactivity, providing molecular-level insights into methane activation.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c04728","type":"journal-article","created":{"date-parts":[[2026,9,3]],"date-time":"2026-09-03T03:11:06Z","timestamp":1788405066000},"page":"7177-7186","source":"Crossref","is-referenced-by-count":0,"title":["Reactivity of Nb3N3\u2013\n                    <i>x<\/i>\n                    O\n                    <i>x<\/i>\n                    + (\n                    <i>x<\/i>\n                    =\n0\u20133) toward Methane:\nLigand-Controlled Modulation\nof Nb\u2013Nb \u03c3 Bonds"],"prefix":"10.1021","volume":"130","author":[{"given":"Xiao-Xiao","family":"Liu","sequence":"first","affiliation":[{"name":"Institute of Chemistry, Chinese Academy of Sciences , , ,","place":["Beijing, People\u2019s Republic of China, 100190"]},{"name":"University of Chinese Academy of Sciences , ,","place":["Beijing, People\u2019s Republic of China, 100049"]},{"name":"Institute of Chemistry, Chinese Academy of Sciences , , ,","place":["Beijing, People\u2019s Republic of China, 100190"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xi-Guan","family":"Zhao","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, Chinese Academy of Sciences , , ,","place":["Beijing, People\u2019s Republic of China, 100190"]},{"name":"Institute of Chemistry, Chinese Academy of Sciences , , ,","place":["Beijing, People\u2019s Republic of China, 100190"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu-Zhe","family":"Hu","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, Chinese Academy of Sciences , , ,","place":["Beijing, People\u2019s Republic of China, 100190"]},{"name":"University of Chinese Academy of Sciences , ,","place":["Beijing, People\u2019s Republic of China, 100049"]},{"name":"Institute of Chemistry, Chinese Academy of Sciences , , ,","place":["Beijing, People\u2019s Republic of China, 100190"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0021-8005","authenticated-orcid":true,"given":"Zi-Yu","family":"Li","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, Chinese Academy of Sciences , , ,","place":["Beijing, People\u2019s Republic of China, 100190"]},{"name":"Institute of Chemistry, Chinese Academy of Sciences , , ,","place":["Beijing, People\u2019s Republic of China, 100190"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9919-6909","authenticated-orcid":true,"given":"Sheng-Gui","family":"He","sequence":"additional","affiliation":[{"name":"Institute of Chemistry, Chinese Academy of Sciences , , ,","place":["Beijing, People\u2019s Republic of China, 100190"]},{"name":"University of Chinese Academy of Sciences , ,","place":["Beijing, People\u2019s Republic of China, 100049"]},{"name":"Institute of Chemistry, Chinese Academy of Sciences , , ,","place":["Beijing, People\u2019s Republic of China, 100190"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,31]]},"reference":[{"key":"2026091008071227300_cit1","doi-asserted-by":"publisher","first-page":"23","DOI":"10.1007\/s10562-014-1417-z","article-title":"Methane Activation\nby Heterogeneous Catalysis","volume":"145","author":"Horn","year":"2015","journal-title":"Catal. 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Mass Spectrom."},{"key":"2026091008071227300_cit33","doi-asserted-by":"publisher","first-page":"5705","DOI":"10.1002\/anie.200601273","article-title":"Low-Temperature\nActivation of Methane: It also Works\nWithout a Transition Metal","volume":"45","author":"Schro\u0308der","year":"2006","journal-title":"Angew. Chem., Int.\nEd."},{"key":"2026091008071227300_cit34","doi-asserted-by":"publisher","DOI":"10.1002\/cplu.202400085","article-title":"Reactivity\nof Atomic Oxygen Radical\nAnions in Metal Oxide Clusters","volume":"89","author":"Zhao","year":"2024","journal-title":"ChemPlusChem"},{"key":"2026091008071227300_cit35","doi-asserted-by":"publisher","first-page":"5253","DOI":"10.1021\/acs.jpca.4c01163","article-title":"Experimental\nReactivity of (MoO3)NO\u2013 (N = 1\u201321) Cluster Anions with C1\u2013C4 Alkanes: A Simple Model to Predict the Reactivity with Methane","volume":"128","author":"Hu","year":"2024","journal-title":"J. Phys. Chem. 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