فهرس المقالات PDOS

• حرية الوصول المقاله
  • صفحة الملخص
  • نص كامل
  
  1 - Highly Sensitive Detection of H2S Molecules Using a TiO2-Supported Au Overlayer Based Nanosensors: A Van Der Waals Corrected DFT Study
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2017.02.010
  The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivef أکثر

  The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S with TiO2 supported Au overlayer. It was found that the central sulfur atom of the H2S molecule preferentially binds to the fivefold coordinated titanium sites via formation of strong chemical bonds. By substituting nitrogen atom into the oxygen vacancy of TiO2, significant changes in the bond lengths, bond angles and adsorption energies of the complex systems occur. The adsorption of H2S on the N-doped TiO2-supported Au nanoparticle is more favorable in energy than the adsorption on the pristine one, indicating the strong interaction of H2S with N-dopedTiO2-supported Au. Thus, the N-doped nanoparticle can be utilized as potentially efficient H2S gas detection device. The substantial overlaps between the projected density of states of the titanium and sulfur atoms indicate, the formation of a chemical bond between the nanoparticle and H2S molecule. This work not only proposes a theoretical basis for gas sensing behaviors of TiO2- supported Au overlayers, but also provides an effective strategy for the development of innovative sensor devices for H2S recognition in the environment. تفاصيل المقالة
• حرية الوصول المقاله
  • صفحة الملخص
  • نص كامل
  
  2 - Computational studies on the interaction of vitamin C (ascorbic acid) with nitrogen modified TiO2 anatase nanoparticles
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2017.543754.1035
  Density functional theory calculations were performed to investigate vitamin C interaction with N-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefold coordinated titanium sites was investigated. Various adsorption geometries of أکثر

  Density functional theory calculations were performed to investigate vitamin C interaction with N-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefold coordinated titanium sites was investigated. Various adsorption geometries of vitamin C towards the nanoparticle were examined. Since the adsorption energies of N-doped nanoparticles are higher than those of undoped ones, the N-doped TiO2 nanoparticles can interact with vitamin C molecule more strongly. Besides, adsorption on the pristine nanoparticle is less favorable, whereas on the N-doped one, the adsorption process is more energy favorable. The electronic structure analysis was performed in view of the density of states and molecular orbitals of the considered nanoparticles with adsorbed vitamin C molecule. The significant overlaps between the PDOS spectra of the oxygen atom of vitamin C molecule and titanium atom of TiO2 confirm the chemisorption of vitamin C on the TiO2 nanoparticle. After the adsorption, the electronic densities in the HOMOs of the adsorption systems were mainly distributed over the vitamin C molecule, while the LUMOs were dominant at the TiO2 nanoparticle. Our calculations shed light on the understanding the interaction between vitamin C and TiO2 nanoparticles, which provides an efficient outline for future experimental studies. تفاصيل المقالة
• حرية الوصول المقاله
  • صفحة الملخص
  • نص كامل
  
  3 - Computational studies on the interaction of vitamin C (ascorbic acid) with nitrogen modified TiO2 anatase nanoparticles
  Amirali Abbasi Jaber Jahanbin Sardroodi
  10.22034/jna.2018.541848
  Density functional theory calculations were performed to investigate vitamin C interaction withN-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefoldcoordinated titanium sites was investigated. Various adsorption geometries of v أکثر

  Density functional theory calculations were performed to investigate vitamin C interaction withN-doped TiO2 anatase nanoparticles. The adsorption of vitamin C on the energy favorable fivefoldcoordinated titanium sites was investigated. Various adsorption geometries of vitamin C towardsthe nanoparticle were examined. Since the adsorption energies of N-doped nanoparticles are higherthan those of undoped ones, the N-doped TiO2 nanoparticles can interact with vitamin C moleculemore strongly. Besides, adsorption on the pristine nanoparticle is less favorable, whereas on theN-doped one, the adsorption process is more energy favorable. The electronic structure analysis wasperformed in view of the density of states and molecular orbitals of the considered nanoparticles withthe adsorbed vitamin C molecule. The significant overlaps between the PDOS spectra of the oxygenatom of vitamin C molecule and titanium atom of TiO2 confirm the chemisorption of vitamin C onthe TiO2 nanoparticle. After the adsorption, the electronic densities in the HOMOs of the adsorptionsystems were mainly distributed over the vitamin C molecule, while the LUMOs were dominant atthe TiO2 nanoparticle. Our calculations shed light on understanding the interaction between vitamin Cand TiO2 nanoparticles, which provides an efficient outline for future experimental studies. تفاصيل المقالة