Tuning the charge state of Ag and Au atoms and clusters deposited on oxide surfaces by doping: a DFT study of the adsorption properties of nitrogen- and niobium-doped TiO2 and ZrO2

2015 ◽  
Vol 17 (34) ◽  
pp. 22342-22360 ◽  
Author(s):  
Philomena Schlexer ◽  
Antonio Ruiz Puigdollers ◽  
Gianfranco Pacchioni
Keyword(s):  
Charge State ◽  
Adsorption Properties ◽  
Dft Study ◽  
Oxide Surfaces ◽  
Doped Tio2 ◽  
Au Clusters ◽  
Niobium Doped

Defects (O vacancies) and dopants (nitrogen and niobium impurities) in titania and zirconia affect the properties of adsorbed Ag and Au clusters.

Trends of amino acid adsorption onto graphene and graphene oxide surfaces: a dispersion corrected DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (113) ◽  
pp. 92843-92857 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Darvish Ganji ◽  
M. Jahanshahi
Keyword(s):  
Amino Acids ◽  
Graphene Oxide ◽  
Amino Acid ◽  
Adsorption Properties ◽  
Dft Study ◽  
Oxide Surfaces ◽  
First Principle ◽  
First Principle Calculations

First-principle calculations based on DFT were performed to investigate the adsorption properties of amino acids onto graphene surfaces.

DFT study of CO2 adsorption properties on pristine, vacancy and doped graphenes

2021 ◽  
pp. 114436
Author(s):  
Chengrui Wang ◽  
Yanhong Fang ◽  
Huamei Duan ◽  
Guangfen Liang ◽  
Wanying Li ◽  
...  
Keyword(s):  
Co2 Adsorption ◽  
Adsorption Properties ◽  
Dft Study

Effect of adsorption properties of phosphorus-doped TiO2 nanotubes on photocatalytic NO removal

2019 ◽  
Vol 553 ◽  
pp. 647-654 ◽  
Author(s):  
Rui Huang ◽  
Shule Zhang ◽  
Jie Ding ◽  
Yahan Meng ◽  
Qin Zhong ◽  
...  
Keyword(s):  
Tio2 Nanotubes ◽  
Adsorption Properties ◽  
No Removal ◽  
Doped Tio2 ◽  
Phosphorus Doped
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