O 31: Heterogeneous Catalysis: Theory
Tuesday, March 8, 2016, 10:30–13:00, S053
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10:30 |
O 31.1 |
Analyzing the case for bifunctional catalysis — •Mie Andersen, Andrew J. Medford, Jens K. Nørskov, and Karsten Reuter
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10:45 |
O 31.2 |
NO-induced inhibition of oxide formation on Pd catalysts: A first-principles kinetic Monte Carlo study — •Juan Manuel Lorenzi, Sebastian Matera, and Karsten Reuter
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11:00 |
O 31.3 |
First-principles computational screening of dopants to improve the Deacon process over RuO2(110) — •Zhen Yao, Farnaz Sotoodeh, and Karsten Reuter
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11:15 |
O 31.4 |
Embedding of Vanadium Atoms into the Anatase TiO2(101) Surface — Stig Koust, Logi Arnarson, Paul Georg Moses, Igor Beinik, Zheshen Li, Jeppe Vang Lauritsen, and •Stefan Wendt
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11:30 |
O 31.5 |
Hydrogen coadsorption effects on C-C bond formation on Ru(0001) at realistic temperatures and pressures: An ab initio study — •Xunhua Zhao, Sergey V. Levchenko, and Matthias Scheffler
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11:45 |
O 31.6 |
CH2 stabilization and dissociation at steps on Ru(0001) in UHV — •Harald Kirsch, Xunhua Zhao, Sergey Levchenko, and R. Kramer Campen
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12:00 |
O 31.7 |
Decomposition of formic acid on Pd-Au surfaces — •Holger Euchner, Jan Kucera, and Axel Groß
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12:15 |
O 31.8 |
Formic acid dehydrogenation over Au/CeO2 catalysts: Theoretical DFT study — •Jan Kučera and Axel Gross
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12:30 |
O 31.9 |
(Meta)stability and Dynamics of Nanoclusters at Finite-Temperature — •Diego Guedes-Sobrinho, Juarez L. F. Da Silva, Ian Hamilton, and Luca Ghiringhelli
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12:45 |
O 31.10 |
Methanol synthesis over Cu/ZnO from molecular dynamics — Luis Martínez-Suárez, Niklas Siemer, •Johannes Frenzel, and Dominik Marx
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