Yazar "Ellialtıoğlu, Şinasi" için listeleme
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DFT study of noble metal impurities on TiO2(110)
Mete, Ersen; Gülseren, Oğuz; Ellialtıoğlu, Şinasi (Springer, 2012)Atomic and electronic structures of TiO2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density ... -
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 adsorbates BrPDI, BrGly, and BrAsp on anatase TiO2(001) for dye-sensitized solar cell applications
Çakır, Deniz; Gülseren, Oğuz; Mete, Ersen; Ellialtıoğlu, Şinasi (Amer Physical Soc, 2009)Using the first-principles plane-wave pseudopotential method within density functional theory, we systematically investigated the interaction of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) with both ... -
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 ... -
Modification of TiO2(001) surface electronic structure by Au impurity investigated with density functional theory
Mete, Ersen; Gülseren, Oğuz; Ellialtıoğlu, Şinasi (Amer Physical Soc, 2009)We have used density functional theory calculations based on the projector augmented wave method to investigate the electronic structure of Au-incorporated anatase TiO2(001) surface. Due to the coordination with several ... -
Theoretical analysis of small pt particles on rutile tio2(110) surfaces
Çelik, Veysel; Ünal, Hatice; Mete, Ersen; Ellialtıoğlu, Şinasi (Amer Physical Soc, 2010)The adsorption profiles and electronic structures of Pt-n(n = 1-4) clusters on stoichiometric, reduced and reconstructed rutile TiO2(110) surfaces were systematically studied using on site d-d Coulomb interaction corrected ...
