Search Results - "Genest, Alexander"

Structural changes in noble metal nanoparticles during CO oxidation and their impact on catalyst activity by Chee, See Wee, Arce-Ramos, Juan Manuel, Li, Wenqing, Genest, Alexander, Mirsaidov, Utkur

“…The dynamical structure of a catalyst determines the availability of active sites on its surface. However, how nanoparticle (NP) catalysts re-structure under…”
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Periodic structural changes in Pd nanoparticles during oscillatory CO oxidation reaction by Ghosh, Tanmay, Arce-Ramos, Juan Manuel, Li, Wen-Qing, Yan, Hongwei, Chee, See Wee, Genest, Alexander, Mirsaidov, Utkur

“…Nanoparticle (NP) catalysts are ubiquitous in energy systems, chemical production, and reducing the environmental impact of many industrial processes. Under…”
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Lanthanum modulated reaction pacemakers on a single catalytic nanoparticle by Raab, Maximilian, Zeininger, Johannes, Suchorski, Yuri, Genest, Alexander, Weigl, Carla, Rupprechter, Günther

“…Promoters are important in catalysis, but the atomistic details of their function and particularly their role in reaction instabilities such as kinetic phase…”
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Size Dependence of the Adsorption Energy of CO on Metal Nanoparticles: A DFT Search for the Minimum Value by Yudanov, Ilya V, Genest, Alexander, Schauermann, Swetlana, Freund, Hans-Joachim, Rösch, Notker

“…With a density functional theory method, we studied computationally the size dependence of adsorption properties of metal nanoparticles for CO as a probe on Pd…”
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The origin of the particle-size-dependent selectivity in 1-butene isomerization and hydrogenation on Pd/Al2O3 catalysts by Genest, Alexander, Silvestre-Albero, Joaquín, Li, Wen-Qing, Rösch, Notker, Rupprechter, Günther

“…The selectivity of 1-butene hydrogenation/isomerization on Pd catalysts is known to be particle size dependent. Here we show that combining well-defined model…”
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Leaching of palladium atoms from small cluster models during Heck reactions – An experimental and theoretical study by Wussow, Katharina, Abram, Andrea, Köhler, Klaus, Chang, Chun-Ran, Genest, Alexander, Li, Jun, Rösch, Notker

“…Relevant parameters for the leaching of palladium atoms from small Pd clusters during Heck reactions of bromobenzene and styrene have been explored…”
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Acrolein oxidation to acrylic acid over the MoVOx material. Insights from DFT modeling by Fjermestad, Torstein, Li, Wen-qing, Rugg, Graham, Ishida, Satoshi, Okuno, Masaaki, Sagi, Kazuo, Genest, Alexander, Rösch, Notker

“…[Display omitted] •We studied five scenarios for the oxidation of acrolein to acrylic acid over MoVOx.•We carried out calculations on an embedded cluster model…”
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Size-Dependence of Adsorption Properties of Metal Nanoparticles: A Density Functional Study on Palladium Nanoclusters by Yudanov, Ilya V, Metzner, Manuela, Genest, Alexander, Rösch, Notker

“…Interatomic distances in metal nanoparticles are reduced from their values in the bulk. We studied computationally how this size-dependent geometry change…”
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Structures and vibrational frequencies of CO adsorbed on transition metals from calculations using the vdW-DF2 functional by Ma, Xiufang, Genest, Alexander, Spanu, Leonardo, Rösch, Notker

“…[Display omitted] •DFT calculations of CO adsorption on surfaces and clusters of 7 transition metals.•Site preferences and adsorption energies well reproduced…”
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Transformations of Organic Molecules over Metal Surfaces: Insights from Computational Catalysis by Moskaleva, Lyudmila, Chiu, Cheng-chau, Genest, Alexander, Rösch, Notker

“…Much‐needed progress in catalytic science, in particular regarding heterogeneous catalysis, is associated with the transition from largely empirical research…”
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Does the Preferred Mechanism of a Catalytic Transformation Depend on the Density Functional? Ethylene Hydrosilylation by a Metal Complex as a Case Study by Wu, Yin, Genest, Alexander, Rösch, Notker

“…For an extended set of density functionals (BP86, BLYP, B3LYP, B3PW91, PBE, PBE0, mPWPW, MPW1K, M06-L, M06, MPW3LYP, TPSS) we explored the key steps of four…”
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Activation of Hydrogen Peroxide by Ionic Liquids: Mechanistic Studies and Application in the Epoxidation of Olefins by Markovits, Iulius I. E., Eger, Wilhelm A., Yue, Shuang, Cokoja, Mirza, Münchmeyer, Christian J., Zhang, Bo, Zhou, Ming-Dong, Genest, Alexander, Mink, János, Zang, Shu-Liang, Rösch, Notker, Kühn, Fritz E.

“…Imidazolium‐based ionic liquids that contain perrhenate anions are very efficient reaction media for the epoxidation of olefins with H2O2 as an oxidant, thus…”
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Metal-Free Polymerization of Phenylsilane: Tris(pentafluorophenyl)borane-Catalyzed Synthesis of Branched Polysilanes at Elevated Temperatures by Feigl, Andreas, Chiorescu, Ion, Deller, Katrin, Heidsieck, Sven U. H., Buchner, Magnus R., Karttunen, Virve, Bockholt, Andreas, Genest, Alexander, Rösch, Notker, Rieger, Bernhard

“…The strong organoborane Lewis acid B(C6F5)3 catalyzes the polymerization of phenylsilane at elevated temperatures forming benzene and SiH4 as side‐products…”
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Olefin Hydrosilylation Catalyzed by a Bis-N-Heterocyclic Carbene Rhodium Complex. A Density Functional Theory Study by Wu, Yin, Karttunen, Virve A, Parker, Shane, Genest, Alexander, Rösch, Notker

“…Using a density functional theory method, we explored four reaction mechanisms of hydrosilylation of silane and ethylene as model substrates, catalyzed by a…”
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High-performance water gas shift induced by asymmetric oxygen vacancies: Gold clusters supported by ceria-praseodymia mixed oxides by Shi, Junjie, Li, Hailian, Genest, Alexander, Zhao, Weixuan, Qi, Pengfei, Wang, Tao, Rupprechter, Günther

“…Modifying and controlling sites at the metal/oxide interface is an effective way of tuning catalytic activity, beneficial for bifunctional catalysis by…”
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Modeling Polaron-Coupled Li Cation Diffusion in V2O5 Cathode Material by Suthirakun, Suwit, Genest, Alexander, Rösch, Notker

“…The transport of intercalated Li cations in oxide materials comprises two aspects, ion diffusion and migration of an associated small polaron. We examined…”
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How TeO Defects in the MoVNbTeO Catalyst Material Affect the V4+ Distribution: A Computational Study by Arce-Ramos, Juan Manuel, Genest, Alexander, Rösch, Notker

“…We studied computationally the effects of TeO defects on the distribution of reduced centers, V4+, in the MoVNbTeO M1 bulk material. To this end, we selected a…”
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Hydrodeoxygenation of Guaiacol over Ru(0001): A DFT Study by Chiu, Cheng-chau, Genest, Alexander, Borgna, Armando, Rösch, Notker

“…The hydrodeoxygenation (HDO) of aromatic oxygenates over ruthenium was studied computationally on the model system guaiacol (2-methoxyphenol) on Ru(0001) using…”
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How TeO Defects in the MoVNbTeO Catalyst Material Affect the V 4+ Distribution: A Computational Study by Arce-Ramos, Juan Manuel, Genest, Alexander, Rösch, Notker

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Modeling Polaron-Coupled Li Cation Diffusion in V 2 O 5 Cathode Material by Suthirakun, Suwit, Genest, Alexander, Rösch, Notker

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