Study on mechanisms of oxygen reduction reactions for carbon alloy catalysts via first principles molecular dynamics, 3

Ikeda, Takashi; Chai, G.*; Hou, Z.*; Terakura, Kiyoyuki*

Recently, carbon-based nanomaterials doped with heteroatoms such as N are attracting a great interest as promising Pt-free electrode catalysts for polymer electrolyte fuel cells. For further enhancing their catalytic activity it is of crucial importance to identify catalytic sites of carbon-based materials and to elucidate reaction mechanisms at atomistic level. In this computational study, we inspect possible oxygen adsorption and reduction processes on various models of N-doped graphene using first principles-based molecular dynamics simulations. In this talk we summarize possible paths of oxygen reduction reaction and catalytic activity for N-doped carbon alloy catalysts suggested from our simulations.