Investigating the Influence of Doping Graphene with Silicon and Germanium on the Adsorption of Silver (I)

Mohammad Reza Jalali Sarvestani; Roya Ahmadi

Volume 4, Issue 1 , January 2019, , Pages 48-59

https://doi.org/10.22090/jwent.2019.01.005

Abstract
  In this study, the impact of doping graphene with silicon and germanium on the adsorption of Ag+ was evaluated by density functional theory. At the outset, the structures of silver, adsorbents and their derived products at ten different configurations were optimized geometrically. Then, IR and frontier ...  Read More

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

TiO2/Gold nanocomposite as an extremely sensitive molecule sensor for NO2 detection: A DFT study

Amirali Abbasi; Jaber Jahanbin Sardroodi; Alireza Rastkar Ebrahimzadeh

Volume 1, Issue 1 , July 2016, , Pages 55-62

https://doi.org/10.7508/jwent.2016.01.007

Abstract
  First-principles calculations within density functional theory (DFT) have been performed to investigate the interactions of NO2 molecules with TiO2/Gold nanocomposites in order to completely exploit the adsorption properties of these nanostructures. Given the need to further comprehend the behavior of ...  Read More