{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Wang L"],"funding":["Chinese Academy of Sciences","Anhui Provincial Key Research and Development Plan","Natural Science Foundation of Anhui Province","National Natural Science Foundation of China","National Key Research and Development Program of China"],"pagination":["16876-16884"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12371566"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["16(36)"],"pubmed_abstract":["Rutile TiO<sub>2</sub> shows great potential for photocatalytic water (H<sub>2</sub>O) splitting into oxygen (O<sub>2</sub>) and hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>). However, the mechanism of surface water oxidation on rutile TiO<sub>2</sub> remains unclear, involving complex ground-state thermal catalysis and excited-state photocatalysis processes. Here, by using linear response time-dependent density functional theory (LR-TDDFT), we investigate H<sub>2</sub>O oxidation at both the ground-state and excited-state levels. Our results show that O<sub>2</sub> formation is thermocatalytic and occurs at room temperature, while H<sub>2</sub>O<sub>2</sub> desorption is driven by photogenerated holes, requiring light to overcome a high-energy barrier, which agrees with experiments showi"],"journal":["Chemical science"],"pubmed_title":["Revealing the photocatalytic dissociation of water molecules on rutile TiO&lt;sub&gt;2&lt;/sub&gt; surface &lt;i&gt;via&lt;/i&gt; hybrid functional based linear response time-dependent density functional theory."],"pmcid":["PMC12371566"],"funding_grant_id":["22403024","22173093","2016YFA0200604","22288201","2308085QB52","21688102","2022a05020052","XDB0450101","CASWX2021SF-0103","2021YFB0300600"],"pubmed_authors":["Liu X","Yang J","Hu W","Li Q","Wang L"],"additional_accession":[]},"is_claimable":false,"name":"Revealing the photocatalytic dissociation of water molecules on rutile TiO&lt;sub&gt;2&lt;/sub&gt; surface &lt;i&gt;via&lt;/i&gt; hybrid functional based linear response time-dependent density functional theory.","description":"Rutile TiO<sub>2</sub> shows great potential for photocatalytic water (H<sub>2</sub>O) splitting into oxygen (O<sub>2</sub>) and hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>). However, the mechanism of surface water oxidation on rutile TiO<sub>2</sub> remains unclear, involving complex ground-state thermal catalysis and excited-state photocatalysis processes. Here, by using linear response time-dependent density functional theory (LR-TDDFT), we investigate H<sub>2</sub>O oxidation at both the ground-state and excited-state levels. Our results show that O<sub>2</sub> formation is thermocatalytic and occurs at room temperature, while H<sub>2</sub>O<sub>2</sub> desorption is driven by photogenerated holes, requiring light to overcome a high-energy barrier, which agrees with experiments showi","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Sep","modification":"2026-06-02T05:57:51.248Z","creation":"2026-04-15T03:09:40.463Z"},"accession":"S-EPMC12371566","cross_references":{"pubmed":["40880802"],"doi":["10.1039/d5sc02736e"]}}