Structure and activity relationship for CO and O2 adsorption over gold nanoparticles using density functional theory and artificial neural networks

2010 ◽  
Vol 132 (17) ◽  
pp. 174113 ◽  
Author(s):  
Tuğba Davran-Candan ◽  
M. Erdem Günay ◽  
Ramazan Yıldırım
Keyword(s):  
Neural Networks ◽  
Density Functional Theory ◽  
Gold Nanoparticles ◽  
Artificial Neural Networks ◽  
Density Functional ◽  
Activity Relationship ◽  
Functional Theory ◽  
O2 Adsorption ◽  
Artificial Neural ◽  
Structure And Activity

scholarly journals The influence of support materials on the structural and electronic properties of gold nanoparticles – a DFT study

2019 ◽  
Vol 21 (35) ◽  
pp. 19011-19025 ◽  
Author(s):  
Julien Engel ◽  
Samantha Francis ◽  
Alberto Roldan
Keyword(s):  
Density Functional Theory ◽  
Gold Nanoparticles ◽  
Electronic Properties ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Gold Particles ◽  
Support Materials ◽  
Structural And Electronic Properties

This study investigates the effect of commonly used support materials (MgO, C, CeO2) on small gold particles using dispersion corrected density functional theory (DFT-D).

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