Stability and Activity of Metal Nanoparticles on Carbon Supports

The dynamics of the metal atoms and clusters were studied at elevated temperatures on the pristine and boron doped carbon using ab initio molecular dynamics simulations. The mobility of the metal atoms on the boron-doped carbon was estimated to be lower than on pristine carbon even at temperatures of 673 K. The activity of the catalysts was also estimated for the CO oxidation reaction using DFT calculations. The adsorption energies of the gases, and the activation barrier for the reaction were calculated, which showed a moderate support-induced effect when the Pt is only a few layers thick.