Catalytic mechanism and design principles for heteroatom-doped graphene catalysts in dye-sensitized solar cells

Design principles are developed for p-block heteroatom-doped graphene as efficient IRR catalysts through density functional theory (DFT) calculations. Descriptors relating intrinsic properties of dopant elements are identified to establish a quantitative relationship that correlates the doped structures to catalytic activities. The proposed design principles enable us to rationally design and search for highly active catalysts.197