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000517619 1001_ $$0P:(DE-H253)PIP1083077$$aWagstaffe, Michael$$b0$$eCorresponding author
000517619 245__ $$aPhotoinduced dynamics at the water/TiO$_2$(101) interface
000517619 260__ $$aCollege Park, Md.$$bAPS$$c2023
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000517619 520__ $$aWe present a femtosecond time-resolved optical pump-soft x-ray probe photoemission study in which we follow the dynamics of charge transfer at the interface of water and anatase TiO$_2$(101). By combining our observation of transient oxygen O 1s core level peak shifts at submonolayer water coverages with Ehrenfest molecular dynamics simulations we find that ultrafast interfacial hole transfer from TiO$_2$ to molecularly adsorbed water is completed within the 285 fs time resolution of the experiment. This is facilitated by the formation of a new hydrogen bond between an O$_2$c site at the surface and a physisorbed water molecule. The calculations fully corroborate our experimental observations and further suggest that this process is preceded by the efficient trapping of the hole at the surface of TiO$_2$ by hydroxyl species (-OH), that form following the dissociative adsorption of water. At a water coverage exceeding a monolayer, interfacial charge transfer is suppressed. Our findings are directly applicable to a wide range of photocatalytic systems in which water plays a critical role.
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000517619 7001_ $$0P:(DE-H253)PIP1096194$$aDominguez Castro, Adrian$$b1
000517619 7001_ $$0P:(DE-H253)PIP1012969$$aWenthaus, Lukas$$b2
000517619 7001_ $$0P:(DE-H253)PIP1007382$$aPalutke, Steffen$$b3
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000517619 7001_ $$0P:(DE-H253)PIP1023911$$aHeber, Michael$$b5
000517619 7001_ $$0P:(DE-H253)PIP1027495$$aPressacco, Federico$$b6
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000517619 7001_ $$0P:(DE-HGF)0$$aGupta, Verena Kristin$$b9
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000517619 7001_ $$0P:(DE-HGF)0$$aFrauenheim, Thomas$$b12
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000517619 7001_ $$0P:(DE-H253)PIP1012873$$aStierle, Andreas$$b14$$eCorresponding author
000517619 7001_ $$0P:(DE-H253)PIP1018647$$aNoei, Heshmat$$b15
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