A density functional theory study of the adsorption of bimetallic FenPtm clusters on defective graphene: structural, electronic, and magnetic properties

Recent studies have suggested that graphene can serve as an excellent support material for the synthesis of advanced metal nanoparticle–graphene electrocatalysts. Compared with single-metal systems, rational design of bimetallic nanostructures with various compositions can provide more attractive opportunities to enhance their functionalities because of the novel electronic and magnetic properties. In this study, we have studied the adsorption of a series of bimetallic FenPtm clusters (n + m ≤ 4) on defective graphene with monovacancy by performing density functional theory calculations. Particular attention is paid to addressing the structural stability and exploring the effects of FenPtm clusters anchoring on the electronic and magnetic properties of defective graphene. The results reveal that all studied FenPtm clusters can be stably adsorbed on defective graphene, with large binding energies ranging from 6.44 (for Fe2Pt2) to 7.94 eV (for Fe2Pt). Moreover, the functionalized defective graphenes exhibit semiconducting or half-metallic nature, which is dependent on the values of n and m. Meanwhile, most of decorated defective graphenes exhibit nonzero magnetic moments, contributed mainly by the adsorbed clusters. In addition, these composites of FenPtm/graphenes possess high chemical reactivity toward O2. The elongation of the O–O bonds of the adsorbed O2 molecules indicates that they can be used as oxidative catalysts.