Water adsorption on metal surfaces: A general picture from density functional theory studies

2004 ◽  
Vol 69 (19) ◽  
Author(s):  
Sheng Meng ◽  
E. G. Wang ◽  
Shiwu Gao
Keyword(s):  
Density Functional Theory ◽  
Metal Surfaces ◽  
Density Functional ◽  
Water Adsorption ◽  
Functional Theory ◽  
General Picture

scholarly journals Water Adsorption on AnO2 {111}, {110}, and {100} Surfaces (An = U and Pu): A Density Functional Theory + U Study

2017 ◽  
Vol 121 (3) ◽  
pp. 1675-1682 ◽  
Author(s):  
Bengt E. Tegner ◽  
Marco Molinari ◽  
Andrew Kerridge ◽  
Stephen C. Parker ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Water Adsorption ◽  
Theory U ◽  
Functional Theory

Addressing the uncertainty of DFT-determined hydrogenation mechanisms over coinage metal surfaces

2020 ◽  
Author(s):  
Kunran Yang ◽  
Bo Yang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Reaction Mechanisms ◽  
Metal Surfaces ◽  
Density Functional ◽  
Functional Theory ◽  
Coinage Metal

Density functional theory (DFT) has been considered as a powerful tool for the identification of reaction mechanisms. However, it is still unclear whether the error of DFT calculations would lead...

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