Iodide Adsorption on Transition-Metal-Doped SiC Monolayers: A Density Functional Theory Based Bonding Analysis

The exploration of platinum-free counter electrode (CE) materials is a hot area of research related to dye-sensitized solar cells. This work reports the potential of 3d and 4d transition-metal-doped SiC monolayers for use as CEs studied via periodic energy decomposition analysis. Adsorption of iodide was carried out to check the catalytic activity of the doped slabs, reactivity, energetics, and bonding properties of the doped slabs. The interaction energy was computed through Pauli, electrostatic, and orbital energy terms. Preparation energy, found using structurally and electrically unperturbed fragments, was examined in detail to reveal the relative value of the slabs. Comparative analysis revealed that Ti:SiC and Zr:SiC slabs have superior catalytic properties to a Pt slab.