%0 Journal Article
%A Wagstaffe, Michael
%A Dominguez Castro, Adrian
%A Wenthaus, Lukas
%A Palutke, Steffen
%A Kutnyakhov, Dmytro
%A Heber, Michael
%A Pressacco, Federico
%A Dziarzhytski, Siarhei
%A Gleissner, Helena
%A Gupta, Verena Kristin
%A Redlin, Harald
%A Dominguez Garcia, Adriel
%A Frauenheim, Thomas
%A Rubio Secades, Angel
%A Stierle, Andreas
%A Noei, Heshmat
%T Photoinduced dynamics at the water/TiO<sub>2</sub>(101) interface
%J Physical review letters
%V 130
%@ 0031-9007
%C College Park, Md.
%I APS
%M PUBDB-2023-00580
%P 108001
%D 2023
%X We 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<sub>2</sub>(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<sub>2</sub> 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<sub>2</sub>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<sub>2</sub> 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%$ 36962043
%U <Go to ISI:>//WOS:000982435900009
%R 10.1103/PhysRevLett.130.108001
%U https://bib-pubdb1.desy.de/record/517619