Bimetallic dimers adsorbed on a defect-free MgO(001) surface: bonding, structure and reactivity
作者： Igor A. Pašti , Miloš R. Baljozović , Laura P. Granda-Marulanda , Natalia V. Skorodumova
DOI: 10.1039/C4CP05723F
关键词: Chemistry 、 Molecule 、 Bimetallic strip 、 Dimer 、 Electronic structure 、 Crystallography 、 Computational chemistry 、 Catalysis 、 Adsorption 、 Density functional theory 、 Chemisorption
摘要: A large number of computational studies have been devoted to the investigation monometallic clusters supported by MgO. However, in practice, catalysis shows that multicomponent catalytic systems often win performance over single component systems. In this study, geometrical and electronic structure, stability chemisorption properties M1M2 metal dimers (M1, M2 = Ru, Rh, Pd, Ir, Pt) defect free MgO(001) investigated framework density functional theory. The oxygen sites are preferred adsorption for all studied clusters, majority them adsorbing parallel surface with atoms attached two atoms. energetics + formation complexes stable benefit from metal–oxygen metal–metal interaction. Pd Pt PdM2 PtM2 using CO as a probe molecule. linear relationship between d-band center position reacting atom dimer is observed, extending model case highly under-coordinated non-conductive material.
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