{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,18]],"date-time":"2026-03-18T02:08:13Z","timestamp":1773799693888,"version":"3.50.1"},"reference-count":55,"publisher":"Wiley","issue":"15","license":[{"start":{"date-parts":[[2025,2,25]],"date-time":"2025-02-25T00:00:00Z","timestamp":1740441600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100012269","name":"Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province","doi-asserted-by":"publisher","award":["22IRTSTHN004"],"award-info":[{"award-number":["22IRTSTHN004"]}],"id":[{"id":"10.13039\/501100012269","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry A European J"],"published-print":{"date-parts":[[2025,3,12]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The utilization of visible light to split water into H\u2082 and O\u2082 offers a promising solution to address the escalating global energy crisis and environmental pollution. Compared to conventional three\u2010dimensional (3D) photocatalysts, anisotropic two\u2010dimensional (2D) materials exhibit enhanced photocatalytic activity due to their ultrahigh surface area, reduced charge migration distance, and improved efficiency. In this study, we employ a swarm\u2010intelligence search combined with density functional theory (DFT) calculations to propose a novel series of stable 2D phosphorus sulfides, P<jats:sub>x<\/jats:sub>S<jats:sub>y<\/jats:sub> (x, y=1\u20136), as promising candidates for photocatalytic water splitting. The P<jats:sub>3<\/jats:sub>S\u2212I monolayer exhibits an optimal bandgap (2.485\u2005eV), appropriate band edge positions (\u22123.52\u2005eV for CBM and \u22126.00\u2005eV for VBM at the HSE06 level), high carrier mobility (3246.85\u2005cm<jats:sup>2<\/jats:sup>\u2009V<jats:sup>\u22121<\/jats:sup>\u2009s<jats:sup>\u22121<\/jats:sup> for \u03bc<jats:sub>e<\/jats:sub> along the y\u2010direction and 1039.80\u2005cm<jats:sup>2<\/jats:sup>\u2009V<jats:sup>\u22121<\/jats:sup>\u2009s<jats:sup>\u22121<\/jats:sup> for \u03bc<jats:sub>h<\/jats:sub> along the x\u2010direction), and strong optical absorption coefficients (exceeding 1\u00d710\u2075\u2005cm<jats:sup>\u22121<\/jats:sup> within the visible spectrum). Notably, the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) are facilitated concurrently at the P and S sites, respectively, driven exclusively by photogenerated electrons and holes. The P<jats:sub>3<\/jats:sub>S\u2212I monolayer achieves a high photocatalytic water\u2010splitting efficiency of 17.7\u2009% in both acidic and neutral environments. These findings provide theoretical insights into the design of efficient 2D materials for visible\u2010light\u2010driven overall water splitting.<\/jats:p>","DOI":"10.1002\/chem.202404312","type":"journal-article","created":{"date-parts":[[2025,2,18]],"date-time":"2025-02-18T11:01:55Z","timestamp":1739876515000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Theoretical Study on Binary Monolayer P<sub>3<\/sub>S\u2010I for Photocatalytic Overall Water Plitting"],"prefix":"10.1002","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9298-7193","authenticated-orcid":false,"given":"Li","family":"Shao","sequence":"first","affiliation":[{"name":"School of Materials Zhengzhou University of Aeronautics  Zhengzhou 450015 China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xuan","family":"Li","sequence":"additional","affiliation":[{"name":"School of Materials Zhengzhou University of 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