scholarly journals Benchmarking FeCr empirical potentials against density functional theory data

2010 ◽  
Vol 18 (7) ◽  
pp. 075004 ◽  
Author(s):  
T P C Klaver ◽  
G Bonny ◽  
P Olsson ◽  
D Terentyev
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Empirical Potentials ◽  
Density Functional Theory Data

Interface structure and reactivity of water-oxidation Ru–polyoxometalate catalysts on functionalized graphene electrodes

2014 ◽  
Vol 16 (11) ◽  
pp. 5333-5341 ◽  
Author(s):  
Changru Ma ◽  
Simone Piccinin ◽  
Stefano Fabris
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Oxidation ◽  
Density Functional ◽  
Interface Structure ◽  
Functionalized Graphene ◽  
Functional Theory ◽  
Empirical Potentials ◽  
Electrode Interface ◽  
Catalyst Electrode

We combine classical empirical potentials and density functional theory (DFT) calculations to characterize the catalyst/electrode interface of a promising device for artificial photosynthesis.

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