Publication
Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters
Related publications (34)
Ensemble Effect Evidenced by CO Adsorption on the 3-Fold PdGa Surfaces
Harald Brune, Roland Widmer, Daniele Passerone, Jan Prinz
The atomic structure and composition of a catalyst's surface have a major influence on its performance regarding activity and selectivity. In this respect, intermetallic compounds are promising future catalyst materials, as their surfaces exhibit small and ...
Amer Chemical Soc2014Adsorption of Small Hydrocarbons on the Three-Fold PdGa Surfaces: The Road to Selective Hydrogenation
Harald Brune, Roland Widmer, Daniele Passerone, Jan Prinz
Intermetallic compounds are a promising class of materials as stable and selective heterogeneous catalysts. Here, the (111) and (-1-1-1) single crystal surfaces of the PdGa intermetallic compound were studied as model catalysts with regard to the selective ...
American Chemical Society2014Selective adsorption of ethylene over ethane and propylene over propane in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Zn)
A significant redn. in the energy costs assocd. with the cryogenic sepn. of ethylene-ethane and propylene-propane mixts. could potentially be realized through the use of selective solid adsorbents that operate at higher temps. The metal-org. frameworks M2( ...
2013Evaluating mixture adsorption models using molecular simulation
The design of adsorption-based separation processes using novel adsorbents requires reliable data for the adsorption of fluid mixtures on candidate adsorbents. Due to the difficulty of generating sufficient data across possible operating conditions, proces ...
2013Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation
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 Society2012Insight from First-Principles Calculations into the Interactions between Hydroxybenzoic Acids and Alkali Chloride Surfaces
Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...
American Chemical Society2010Adsorption Properties of the Cu(115) Surface: Basic Interfaces
The interfaces: K/Cu(115) and CO/Cu(115) have been characterized using surface sensitive techniques, including low energy electron diffraction and photoelectron spectroscopy. K adatoms show tendency to occupy the sites close to the step edges. At low tempe ...
2010Design of a high-throughput device for screening surface modification protocols
The development of new high performance, ultra-thin organic coatings requires a strategy that has to consider a large number of surface treatment variables such as binding moieties, substrate, and adsorption conditions (e.g. temperature, solvent, concentra ...
2010Poly(ethylene glycol) Adlayers Immobilized to Metal Oxide Substrates Through Catechol Derivatives: Influence of Assembly Conditions on Formation and Stability
We have investigated Five different poly(ethylene glycol) (PEG, 5 kDa) catechol derivatives in terms of their spontaneous surface assembly from aqueous solution, adlayer stability, and resistance to nonspecific blood serum adsorption as a function of the t ...
2010Anomalous molecular orbital variation upon adsorption on a wide band gap insulator
It is commonly believed that organic molecules are physisorbed on the ideal nonpolar surfaces of wide band gap insulators with limited variation in the electronic properties of the adsorbate molecule. On the basis of first principles calculations within de ...
American Institute of Physics2010