Regensburg 2016 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 48: Frontiers of Electronic Structure Theory: Focus on Topology and Transport II
(Joint session of DS, HL, MA, MM, O and TT organized by O)
TT 48.2: Vortrag
Mittwoch, 9. März 2016, 10:45–11:00, H24
Surface adsorption energetics at the "gold standard": Small molecule binding to TiO2(110) — •Daniel Berger1,2, A. Kubas3, D. Manganas3, H. Oberhofer1, F. Neese3, and K. Reuter1 — 1TU München — 2University of California, Los Angeles — 3MPI für chemische Energiekonversion, Mülheim an der Ruhr
Adsorption energies at oxide surfaces are central quantities required for catalysis, energy and a multitude of other application areas. At present, the by far dominant computational method to obtain such energetics is density-functional theory (DFT). Unfortunately, systematic benchmarking of such energetics against accurate reference numbers from correlated wave-function theory as known from molecular systems is scarce, largely owing to the fact that the latter techniques are often not available for standard periodic boundary condition supercell calculations.
We address this situation with a solid-state QM/MM embedded cluster approach, in which the adsorbate and immediate surrounding surface atoms are described quantum mechanically, while the long-range electrostatic interactions are accounted for through a polarizable force field. This yields a numerically highly efficient approach that enables use of the recently developed domain-based local pair natural orbital coupled cluster method with single-, double- and perturbative triple-excitations (DLPNO-CCSD(T)) in the quantum region. We exploit corresponding "gold standard" adsorption energies for a set of prototypical small molecules interacting with the rutile TiO2(110) surface for a systematic benchmark of DFT numbers.