IFIS - LITORAL   24734
INSTITUTO DE FISICA DEL LITORAL
Unidad Ejecutora - UE
congresos y reuniones científicas
Reactivity of Metal-Organic Coordination Networks for CO2 activation
D HURTADO; A SARASOLA; G RUANO ; K KERN; A ARNAU; M LINGENFELDER
Congreso; European Conference of Surface Science 31 (ECOSS 2015); 2015
So far, we have studied the preferential geometries of Mg‐TPA system and the influence of theadsorption of CO and CO2 molecules on the strength of the bond between Mg and its (3 or 4)coordinated O‐s. Firstly, we have relaxed free standing overlayer structures (see relaxedgeometries in page 3 ) without and with CO and CO2 adsorbents, and afterwards, we haveincluded a small cluster of Cu atoms below the active center of the metal organic framework toaccount for the influence of the substrate in a first approximation (see relaxed geometries inpage 4).All the calculations are done using DFT approach including van der Waals interaction as theyare implemented in the code VASP 5.2.12 version.