Publications related to Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Bronsted Acid Sites in Zeolites

Vibrationally Promoted Dissociation of Water on Ni(111)

Water dissociation on transition-metal catalysts is an important step in steam reforming and the water-gas shift reaction. To probe the effect of translational and vibrational activation on this important heterogeneous reaction, we performed state-resolved ...

Amer Assoc Advancement Science2014

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

Berend Smit

Density functional calculations applying periodic boundary conditions have been performed to investigate adsorption and cracking of light alkanes (C 3-C 6) on zeolite H-ZSM-5. Intrinsic energy barriers were obtained from single-point calculations by applyi ...

American Chemical Society2012

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

Berend Smit

Large-scale computational screening of thirty thousand zeolite structures was conducted to find optimal structures for separation of ethane/ethene mixtures. Efficient grand canonical Monte Carlo (GCMC) simulations were performed with graphics processing un ...

American Chemical Society2012

Nitrous Oxide Abatement over Fe-Zeolite

Bryan Bromley

The use of zeolites for catalytic reactions is a field in continuous development. Since it was demonstrated that metal-zeolites are efficient catalysts for NOx abatement, decomposition of nitrous oxide (N2O) over Fe-containing zeolites has attracted great ...

EPFL2010

Branched Alkanes Have Contrasting Stabilities

Matthew Wodrich, Jérôme Florian Gonthier

Bond separation reactions of highly branched alkanes are used to assess (de)stabilizing interactions associated with various 1,3-nonbonded substituent patterns. While n- and singly methylated alkanes show positive bond separation energies (BSEs), which inc ...

American Chemical Society2010

Overcoming systematic DFT errors for hydrocarbon reaction energies

Matthew Wodrich

Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...

Springer-Verlag2010

Kinetics of the solvent-free hydrogenation of 2-methyl-3-butyn-2-ol over a structured Pd-based catalyst

Albert Renken, Lioubov Kiwi, Rocio Micaela Crespo Quesada, Martin Grasemann

The solvent-free selective hydrogenation of 2-methyl-3-butyn-2-ol (MBY) to 2-methyl-3-buten-2-ol (MBE) was studied over a Pd/ZnO structured catalyst and compared to its behavior in water-assisted conditions. The catalytic behavior was correlated with the s ...

2009

Sub-ppm detection of vapors using piezoresistive microcantilever array sensors

Terunobu Akiyama, Peter Vettiger, Laure Aeschimann, Christoph Gerber

The performance of microfabricated piezoresistive cantilever array sensors has been evaluated using various vapors of volatile organic compounds including alkanes with different chain length from 5 (n-pentane) to 14 (n-tetradecane). We demonstrate that pie ...

2009

Three-Phase Catalytic Hydrogenation of a Functionalized Alkyne: Mass Transfer and Kinetic Studies with in Situ Hydrogen Monitoring

Albert Renken, Lioubov Kiwi, Martin Grasemann

Systematic studies of mass transfer interactions with intrinsic reaction kinetics were performed for the threephase selective hydrogenation of 2-methyl-3-butyn-2-ol (MBY) to 2-methyl-3-buten-2-ol (MBE) over a modified Pd/CaC

{O}_{3}

catalyst under solvent ...

2008

Study of N2O decomposition over Fe-ZSM-5 with transient methods

Petra Prechtl

Nitrous oxide is the third most important gas contributing to global warming and its concentration in the atmosphere is still on the rise. Nitric acid production represents the largest source of N2O in the chemical industry, with a total annual emission of ...

EPFL2007

Adsorption Thermodynamics and Intrinsic Activation Parameters for Monomolecular Cracking of n-Alkanes on Bronsted Acid Sites in Zeolites

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Vibrationally Promoted Dissociation of Water on Ni(111)

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

Nitrous Oxide Abatement over Fe-Zeolite

Branched Alkanes Have Contrasting Stabilities

Overcoming systematic DFT errors for hydrocarbon reaction energies

Kinetics of the solvent-free hydrogenation of 2-methyl-3-butyn-2-ol over a structured Pd-based catalyst

Sub-ppm detection of vapors using piezoresistive microcantilever array sensors

Three-Phase Catalytic Hydrogenation of a Functionalized Alkyne: Mass Transfer and Kinetic Studies with in Situ Hydrogen Monitoring

Study of N2O decomposition over Fe-ZSM-5 with transient methods

Overcoming systematic DFT errors for hydrocarbon reaction energies

Nitrous Oxide Abatement over Fe-Zeolite

Branched Alkanes Have Contrasting Stabilities

Kinetics of the solvent-free hydrogenation of 2-methyl-3-butyn-2-ol over a structured Pd-based catalyst

Three-Phase Catalytic Hydrogenation of a Functionalized Alkyne: Mass Transfer and Kinetic Studies with in Situ Hydrogen Monitoring

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

Sub-ppm detection of vapors using piezoresistive microcantilever array sensors

Study of N2O decomposition over Fe-ZSM-5 with transient methods

Vibrationally Promoted Dissociation of Water on Ni(111)

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5