Theoretical investigation of catalytic activity of bimetallic systems based on tin for methane dissociation

This work presents a comprehensive density functional theory (DFT) investigation of the catalytic performance of tin (Sn)-based bimetallic surfaces for methane dissociation. The study systematically evaluates the effect of incorporation of catalytically active transition (Ni, Cu, Co, Fe) and noble (Au, Pt, Ag) metals into Sn surfaces on the activation energy for C–H bond breaking in CH${}_4$. Charge redistribution analysis reveals that the interaction between positively charged Sn atoms and negatively charged dopant metals stabilizes reaction intermediates and reduces the activation energy barriers. Among the ten studied alloys, Sn–Co, Sn–Cu, and Sn–Fe exhibit the lowest activation barriers (about 1.6 eV), suggesting their high potential for industrial methane pyrolysis. Moreover, it is demonstrated that for bimetallic systems based on Ni and Fe increase of the dopant metal concentration leads to further reduction of the activation energy. These results identify Sn-based bimetallic catalysts as promising candidates for efficient and sustainable methane conversion, contributing to the advancement of green hydrogen production technologies.