scholarly journals Density functional theory study on the effect of OH and Cl adsorption on the surface structure of α-Fe2O3

2017 ◽  
Vol 1100 ◽  
pp. 91-101 ◽  
Author(s):  
Qin Pang ◽  
Hossein DorMohammadi ◽  
O. Burkan Isgor ◽  
Líney Árnadóttir
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Density Functional ◽  
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.

Surface structure of GaP(110): Ion scattering and density functional theory study

2012 ◽  
Vol 85 (4) ◽  
Author(s):  
L. Fishwick ◽  
M. Walker ◽  
M. K. Bradley ◽  
D. P. Woodruff ◽  
C. F. McConville
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Ion Scattering ◽  
Functional Theory
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