Van der Waals corrected DFT study on the adsorption behaviors of TiO2 anatase nanoparticles as potential molecule sensor for thiophene detection

Amirali Abbasi; Jaber Jahanbin Sardroodi

Volume 2, Issue 1 , January 2017, , Pages 52-65

https://doi.org/10.7508/jwent.2017.01.007

Abstract
  Density functional theory investigations were conducted in order to study the effects of the adsorption of thiophene on the structural and electronic properties of TiO2 anatase nanoparticles. The ability of pristine and N-doped TiO2 anatase nanoparticles to recognize toxic thiophene was surveyed in detail. ...  Read More