Zirconia (1 1 0) surface adsorption behavior – A density functional theory study

2020 ◽  
Vol 1173 ◽  
pp. 112702
Author(s):  
Seifollah Jalili ◽  
Mohammad Keshavarz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Adsorption ◽  
Adsorption Behavior ◽  
Density Functional Theory Study ◽  
Functional Theory

Correlating the surface structure and hydration of a γ-Al2O3 support with the Run (n = 1–4) cluster adsorption behavior: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (46) ◽  
pp. 40459-40473 ◽  
Author(s):  
J. Yang ◽  
H. Wang ◽  
X. Zhao ◽  
Y. L. Li ◽  
W. L. Fan
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Density Functional ◽  
Adsorption Behavior ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Performance ◽  
Al2o3 Support ◽  
Effect Of Surface

Theory configurations consisting of Run (1–4) clusters on a γ-Al2O3 support are constructed to illustrate the effect of surface structure and hydration on adsorption performance.

Potassium adsorption behavior on hcp cobalt as model systems for the Fischer–Tropsch synthesis: a density functional theory study

2017 ◽  
Vol 19 (19) ◽  
pp. 12246-12254 ◽  
Author(s):  
Qingjun Chen ◽  
Ingeborg-Helene Svenum ◽  
Yanying Qi ◽  
Ljubisa Gavrilovic ◽  
De Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Model Systems ◽  
Adsorption Behavior ◽  
Density Functional Theory Study ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Fischer Tropsch Synthesis ◽  
And Diffusion

The potassium adsorption and diffusion on hcp cobalt particles has been investigated in detail using DFT calculations.

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