Interaction of NO with Au nanoparticles supported on (100) terraces and topological defects of MgO
- Fuente, Silvia Andrea
- Ferullo, Ricardo
- Domancich, Nicolás Fernando
- Castellani, Norberto Jorge
DOIAbstract
The adsorption of nitric oxide (NO) on Aun (n = 1-3) particles deposited on anionic (O2-) sites of MgO has been studied using the DFT (Density Functional Theory) approach. The regular O2- sites of MgO(100) and the sites in edge and corner topological defects with high symmetry of MgO were considered. The adhesion energy of Aun to MgO is larger for Au2 and Au3 due to higher polarization effects. On the other hand, the interaction strength of NO with supported Aun particles depends mainly on the electronic configuration (open or closed shell) of the particle; the Au particles with odd number of atoms show larger NO binding energies. A comparison was performed with the reactivity of free Au n particles. From this, it is possible to conclude th...
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