Rational design dual-atom catalyst based on phthalocyanine

Abstract dual-atom catalysts (DACs) attract considerable attention in various applications due to their active site distribution and distinct electronic structure. The two-dimensional extended phthalocyanine monolayer-based transition metal dual-atom (TM = Cr, Mn, Fe, Co, Ni) catalysts are studied for structural stability, electrical characteristics, and correlation analysis using density functional theory. The results reveal that the chosen diatom metal is firmly anchored in the extended phthalocyanine monolayer, and most metal dimers have good conductivity. Furthermore, the atomic number of the diatom transition metal determines the d-band center and Bader charges, and Bader charges are approximately linear with the electronegativity of metal atoms in the extended phthalocyanine monolayer. Our investigation suggests the basic principles for the rational design of the electronic structures and their catalytic performance of the phthalocyanine monolayer-based DACs.