Some Practical Considerations for Density Functional Theory Studies of Chemistry at Metal Surfaces

2011 ◽  
Keyword(s):  
Density Functional Theory ◽  
Metal Surfaces ◽  
Density Functional ◽  
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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