Structural properties of FemCun (m+n = 13) clusters and their interaction with CO and H2: A DFT study

Through the application of density functional theory, we conduct a systematic investigation of bimetallic compounds FemCun (m+n = 13) clusters and their interaction with CO and H2. In FemCun (m+n = 13) clusters structures, we investigated the relative properties by calculating the magnetic moments, average bond length, cohesive energy and mixing energy. The results show that the Fe13 has the highest stability in FemCun (m+n = 13) clusters, meanwhile, the FeCu12 has the highest stability in bimetallic clusters. Additionally, the CO interaction mechanism indicated that the facet site is the most stable adsorption geometry, while both edge and corner configuration can also exist. A comparison of the adsorption heat shows that the H2 dissociation is more energetically favorable, while the facet and edge sites are the most stable adsorption for H atoms. According to the calculated results, the Fe12Cu cluster has most adsorption capacity for CO and H2 molecule, because the doping effect plays a significant role in the reaction processes.