Berlin 2018 –
scientific programme
O 16: Heterogeneous Catalysis: Theory
Monday, March 12, 2018, 15:00–18:15, MA 141
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15:00 |
O 16.1 |
The devil is in the defects: first-principles modeling of oxide formation at Pd(100) — •Albert Bruix and Karsten Reuter
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15:15 |
O 16.2 |
Insights into the Relative Importance of Ripening and Particle Migration for Sintering of Pt Nanoparticles — •Elisabeth Dietze, Frank Abild-Pedersen, and Philipp N. Plessow
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15:30 |
O 16.3 |
Steps and catalytic reactions: First-principles Kinetic Monte Carlo study on CO oxidation with preadsorbed O on Rh (553) — •Baochang Wang, Chu Zhang, Johan Gustafson, and Anders Hellman
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15:45 |
O 16.4 |
Finite-Temperture Statistical Study of Small Silver Clusters Agn (n= 4-13) interacting with O2 molecules — •Weiqi Wang and Luca M. Ghiringhelli
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16:00 |
O 16.5 |
Ethanol dehydrogenation and oxygen dissociation on the Ni- and Rh-doped Au(111) surface — •Ozan Dernek, Hande Üstünel, and Daniele Toffoli
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16:15 |
O 16.6 |
Promotoreffekt von Alkalimetallen bei Epoxidation von Ethylen über Silberkatalysatoren — •Matej Huš und Anders Hellman
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16:30 |
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15 min. break
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16:45 |
O 16.7 |
Cheap and Accurate Descriptors for the Computational Screening of Bimetallic Catalysts Identified Using Compressed-Sensing — •Mie Andersen, Sergey V. Levchenko, Matthias Scheffler, and Karsten Reuter
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17:00 |
O 16.8 |
Evaluation of the Density Functional based Tight Binding method for the study of graphene nucleation on Cu catalysts — •Juan Santiago Cingolani, Mattia Peluchetti, Mie Andersen, and Karsten Reuter
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17:15 |
O 16.9 |
Water splitting reaction on polar Lithium Niobate surfaces — •Christof Dues, Wolf Gero Schmidt, and Simone Sanna
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17:30 |
O 16.10 |
Tensor-train approximations for catalytic reaction systems — Patrick Gelß, •Sebastian Matera, and Christof Schütte
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17:45 |
O 16.11 |
Enthalpy consistent finite difference lattice Boltzmann method for catalytic flow simulations — •Daniel Berger, Ana-Sunčana Smith, David Smith, and Jens Harting
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18:00 |
O 16.12 |
Atomic and Electronic Structure of Alkali-Doped Zeolites from First Principles — •Debalaya Sarker, Sergey V. Levchenko, and Matthias Scheffler
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