C-C bond scission in ethane hydrogenolysis

Article Abstract:

The activation energies of C-C bond scission steps that are often considered rate-determining in ethane hydrogenolysis are calculated using the unity bond index-quadratic exponential potential method. The resulting estimates are corrected taking into account DFT data pm CHx binding energies.

Ethanes, Ethane, Binding energy, Bond energy

---

Comparative properties of transition metal catalysts inferred from activation energies of elementary steps of catalytic reactions

Article Abstract:

Standard knowledge discovery techniques are useful in making the basic properties of transition metal catalysts in heterogeneous catalysis more explicit and understandable. This is one of the first applications of knowledge discovery or data mining to catalysis.

Catalysis, Metal catalysts

---

Interaction between catalyst and support. 1. Low coverage of Co and Ni at the silica surface

Article Abstract:

A theoretical investigation of transition-metal interaction with a silica surface is reported. The study employs periodic density functional theory at the full-potential linearized augmented plane wave (FP-LAPW) level with spin polarization taken into account.

Industrial sand, Silica & Silica Sand, Industrial Sand Mining, Silica, Adsorption

Similar abstracts:

• Abstracts: The origin of electrochemical promotion in heterogeneous catalysis: photoelectron spectroscopy of solid state electrochemical cells
• Abstracts: Revealing the role of water in the acid-base interaction between the phosphate groups of DNA and the amino acid side chains of proteins: a density functional theory study of molecular models
• Abstracts: Absence of phase transitions in the hydrogen bond subsystem of associated fluids. Visual and spectroscopic demonstration of intercrystalline migration and resultant photochemical reactions of aromatic molecules adsorbed in zeolites
• Abstracts: A calorimetric investigation of the interaction of short chain alcohols with unilamellar DMPC liposomes. Intermolecular interactions in tert-butyl alcohol-dimethyl sulfoxide-H2O: chemical ppotentials, partial molar entropies and volumes
• Abstracts: Attractive strain: the disadvantages of rigid multiple H-bond donors and acceptors. A theoretical analysis of the hydrogen-bonding interactions in complexes of tetraazaanthracenedione with pyridylureas

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.