KL-Th-Seg-1 Activation of O2, CO and CH4 on Defective MgO Surfaces

Thursday, June 6, 2013: 8:00 AM
Segell (Galt House Hotel)
Joachim Sauer, Matthias Baldofski, Karolina Kwapien and Sabrina Sicolo, Humboldt-Universitšt zu Berlin, Germany.


Density functional theory is used on (embedded) cluster models and periodic models. The interaction of O2, CO, and CH4 with morphological defects (steps, corners), O defects (F0) sites and F+ sites, as well as with Li+O•- sites of MgO is studied.

Extended Abstracts: