Atomistic scale models at the catalyst surface

2 MODELS AND SIMULATION METHODS AT DIFFERENT SCALES 3.2.1 Atomistic scale models at the catalyst surface 

At the CLs of PEMFCs, the atomistic scale models are needed to describe the interactions between the atoms and then to predict the lattice structures and chemical reactions due to charge transfer. There are many well-known software packages used in materials science and quantum chemistry, suchasADF, AMPAC, ASE, CASTEP, HyperChem, SIESTA, GAUSSIAN, VASP, etc. Practically all of these codes are based on Density Functional Theory (DFT) and some are employed to analyze the TPB region in the CLs of PEMFC. 

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