Characterizing the interaction of Pt and PtRu clusters with boron-doped, nitrogen-doped, and activated carbon: Density functional theory calculations and parameterization

Previous density functional theory calculations of Pt and PtRu clusters on carbon supports have shown that the adsorption energies of these metal clusters increase substantially with substitutional boron defects in the carbon lattice. Here, the stability of metal clusters is further probed with substitutional nitrogen defects and surface functional groups. Also, the dynamics of Pt and Ru atoms on pure and boron-doped carbon are studied as a function of temperature using ab initio molecular dynamics (AIMD) simulations. Although the time scale accessible is limited, the AIMD simulations show reduced mobility on the boron-doped surface. In order to calculate additional dynamic properties of the systems, such as diffusion coefficients, the motion of the metal clusters should be studied for much longer periods of time, which can be accomplished by performing classical molecular dynamics (MD) simulations. Thus, we have parametrized our electronic structure calculations to an analytical Lennard-Jones (U) potential function, which will enable much longer time and length scales to be simulated in future investigations.