Browsing by Author "Üner, Deniz"
Now showing items 1-7 of 7
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Double perovskite structure induced by co addition to pbtio3: Insights from dft and experimental solid-state NMR spectroscopy
Mete, Ersen; Odabaşı, Selda; Mao, Haiyan; Chung, Tiffany; Ellialtıoğlu, Şinasi; Reimer, Jeffrey A.; Gülseren, Oğuz; Üner, Deniz (Amer Chemical Soc, 2019)The effects of Co addition on the chemical and electronic structure of PbTiO3 were explored both by theory and through experiment. Cobalt was incorporated into PbTiO3 during the sol-gel process with the X-ray diffraction ... -
Dye sensitized artificial photosynthesis in the gas phase over thin and thick TiO2 films under UV and visible light irradiation
Özcan, Özlem; Yükrük, Funda; Akkaya, Engin; Üner, Deniz (Elsevier Science Bv, 2007)Perylene diimide based organic sensitizers capable of electron generation under illumination were used to initiate gas phase photo reduction reactions on TiO2 thin and thick film surfaces. For comparison [Ru(Bpy)(3)](2+) ... -
Dye sensitized CO2 reduction over pure and platinized TiO2
Özcan, Orhan; Yükrük, Funda; Akkaya, Engin Umut; Üner, Deniz (Springer, 2007)TiO2 thin and thick films promoted with platinum and organic sensitizers including novel perylene diimide dyes (PDI) were prepared and tested for carbon dioxide reduction with water under visible light. TiO2 films were ... -
Effect of molecular and electronic structure on the light-harvesting properties of dye sensitizers
Mete, Ersen; Üner, Deniz; Çakmak, Mehmet; Gülseren, Oğuz; Ellialtoğlu, Süleyman Şinasi (Amer Chemical Soc, 2007)The systematic trends in structural and electronic properties of perylenediimide (PDI)-derived dye molecules have been investigated by DFT calculations based on the projector-augmented wave (PAW) method including ... -
Elucidating the barriers on direct water splitting: Key role of oxygen vacancy density and coordination over PbTiO3 and TiO2
Mete, Ersen; Ellialtıoğlu, Şinasi; Gülseren, Oğuz; Üner, Deniz (Amer Chemical Soc, 2021)In this work, using the state-of-the-art first-principles calculations based on density functional theory, we found that the concentration and coordination of surface oxygen vacancies with respect to each other were critical ... -
In search of the bottlenecks of ammonia synthesis over Ru/Vulcan under ambient conditions
Aslan, Mustafa Y.; Mete, Ersen; Üner, Deniz (Royal Soc Chemistry, 2022)Hydrogenation of the N-N bond under ambient conditions over 1 wt% Ru/Vulcan was monitored through operando Diffuse Reflectance Infrared Spectroscopy (DRIFTS) and DFT. IR signals centered at 3017 cm(-1) and 1302 cm(-1) were ... -
PdH α-phase is associated with residual oxygen as revealed by in situ 1H NMR measurements and DFT-NMR estimations
Mete, Ersen; Yılmaz, Begüm; Üner, Deniz (Elsevier, 2023)An experimental and DFT study was conducted to investigate the chemical nature of α and β PdH phases in Pd/ TiO2 through the detailed analysis of their 1 H NMR chemical shifts. α-PdH states are identified with shielded ...
