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Here, constant-potential ab initio molecular dynamics and nonadiabatic molecular dynamics elucidate how applied potential, interfacial solvation, and spin-resolved electron transfer control CO\/MeOH selectivity at a graphene-supported cobalt phthalocyanine interface. At \u22120.6 V versus the reversible hydrogen electrode, frequent Co\u2013C bond elongation favors CO release. By contrast, \u22121.0 V strengthens *CO retention and extends the hydrogen-bond-network lifetime from 171.0 to 282.1 fs, establishing a persistent proton-delivery pathway for subsequent proton-coupled electron transfer. Unsupported CO@CoPc exhibits predominantly spin-down electron transfer, whereas graphene coupling enhances nonadiabatic coupling and activates an ultrafast spin-up channel with an injection time of 20.3 fs at \u22121.0 V. Thus, potential-dependent *CO residence, solvent organization, and spin-selective charge injection act cooperatively to govern CO\/MeOH selectivity, with graphene serving as an active regulator of interfacial dynamics.<\/jats:p>","DOI":"10.1021\/acs.jpclett.6c03065","type":"journal-article","created":{"date-parts":[[2026,10,19]],"date-time":"2026-10-19T18:17:09Z","timestamp":1792433829000},"page":"12456-12464","source":"Crossref","is-referenced-by-count":0,"title":["Interfacial\nSolvation and Spin-Selective Electron\nTransfer Govern CO\/MeOH Selectivity at a Graphene\u2013CoPc Interface"],"prefix":"10.1021","volume":"17","author":[{"given":"Kong","family":"Meng","sequence":"first","affiliation":[{"name":"Beijing Normal University , , ,","place":["Beijing, People\u2019s Republic of China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3912-8899","authenticated-orcid":true,"given":"Run","family":"Long","sequence":"additional","affiliation":[{"name":"Beijing Normal University , , ,","place":["Beijing, People\u2019s Republic of China, 100875"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,10,19]]},"reference":[{"key":"2026102909074286100_cit1","doi-asserted-by":"publisher","first-page":"9432","DOI":"10.1021\/acs.jpclett.6c01891","article-title":"Dynamic Organic-Metal\nInterfaces Control CO2 Reduction Pathways Via Water Regulated\nThiol Sam Ordering","volume":"17","author":"Du","year":"2026","journal-title":"J. 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