TY  - JOUR
AU  - Wagstaffe, Michael
AU  - Dominguez Castro, Adrian
AU  - Wenthaus, Lukas
AU  - Palutke, Steffen
AU  - Kutnyakhov, Dmytro
AU  - Heber, Michael
AU  - Pressacco, Federico
AU  - Dziarzhytski, Siarhei
AU  - Gleissner, Helena
AU  - Gupta, Verena Kristin
AU  - Redlin, Harald
AU  - Dominguez Garcia, Adriel
AU  - Frauenheim, Thomas
AU  - Rubio Secades, Angel
AU  - Stierle, Andreas
AU  - Noei, Heshmat
TI  - Photoinduced dynamics at the water/TiO<sub>2</sub>(101) interface
JO  - Physical review letters
VL  - 130
SN  - 0031-9007
CY  - College Park, Md.
PB  - APS
M1  - PUBDB-2023-00580
SP  - 108001
PY  - 2023
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - 36962043
UR  - <Go to ISI:>//WOS:000982435900009
DO  - DOI:10.1103/PhysRevLett.130.108001
UR  - https://bib-pubdb1.desy.de/record/517619
ER  -