Structural, electronic and catalytic properties of single magnesium atom doped small neutral Rhn (n=2 –8) clusters: Density functional study

In this study magnesium doped rhodium clusters are investigated to evaluate their structure, stability, electronic and magnetic properties using density functional theory (DFT). Stability function, fragmentation energy and LUMO-HOMO gap reveals that Rh5Mg, Rh6Mg and Rh8Mg clusters are more stable than the other magnesium doped rhodium clusters. Chemical reactivity of rhodium cluster increases on doping with magnesium atom. Deformation density, density of electronic state, force vector analysis suggest that electronic redistribution are occurred to attain the higher stability in Rh5Mg as well as in Rh8Mg. Negative electrostatic potential is generally generated on rhodium atoms opposite to magnesium atom while, electrons are transferred from magnesium to rhodium atoms in magnesium doped rhodium clusters. Calculated structural, electronic and orbital parameters suggest higher stability of Rh5Mg, Rh6Mg and Rh8Mg clusters. Magnesium doped rhodium clusters are found to be more reactive than pure rhodium clusters on the basis of evaluated Fukui function values. RhsMg cluster is seen to be better catalyst for the dissociation of CH3OH in comparison to pure Rh5. Activation of OH bond is observed to be more favourable in comparison to methyl CH bond in the dissociation of CH3OH. Graphical abstract

Source: Computational and Theoretical Chemistry - July 20, 2017 Category: Chemistry Source Type: research