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- W2531695508 abstract "We investigate the dynamic processes of formaldehyde (HCHO) molecules on 5-fold-coordinated titanium (Ti5c) sites of rutile TiO2(110) surface using scanning tunneling microscopy (STM) together with density functional theory simulations. Our results show that the adsorbed HCHO molecules at Ti5c sites are present as two types of protrusions, either centered at Ti5c rows or centered at bridging oxygen (Ob) rows in the STM images, corresponding to the monodentate adsorption configuration through a O–Ti5c bond and to the bidentate adsorption configuration through both O–Ti5c and C–Ob bonds, respectively, which can be well supported by the simulated images. It is also observed that the monodentate adsorption tends to spontaneously switch to bidentate adsorption. Our results confirm the existence of the energetically more favored bidentate adsorption for HCHO at Ti5c sites. We obtain that the energy barriers are approximately 0.28 and 0.75 eV for the adsorbed HCHO molecules switching from monodentate adsorption ..." @default.
- W2531695508 created "2016-10-21" @default.
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- W2531695508 date "2016-10-18" @default.
- W2531695508 modified "2023-10-14" @default.
- W2531695508 title "Dynamic Processes of Formaldehyde at Terminal Ti Sites on the Rutile TiO2(110) Surface" @default.
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- W2531695508 doi "https://doi.org/10.1021/acs.jpcc.6b08797" @default.
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