Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional

Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces

Accurately simulating heterogeneously catalyzed reactions requires reliable barriers for molecules reacting at defects on metal surfaces, such as steps. However, first-principles methods capable of computing these barriers to chemical accuracy have yet to be demonstrated. We show that state-resolved molecular beam experiments combined with ab initio molecular dynamics using specific reaction pa...

Revisiting Molecular Dissociation in Density Functional Theory: A Simple Model.

A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham potential as the molecule dissociates. We reproduce the characteristic step and peak that previous high-level wave function methods have shown to exist for re...

Density functional theory analysis of the reaction pathway for methane oxidation to acetic acid catalyzed by Pd2+ in sulfuric acid.

Density functional theory has been used to investigate the thermodynamics and activation barriers associated with the direct oxidation of methane to acetic acid catalyzed by Pd2+ cation in concentrated sulfuric acid. Pd2+ cations in such solutions are ligated by two bisulfate anions and by one or two molecules of sulfuric acid. Methane oxidation is initiated by the addition of CH4 across one of...

Numerical Study of Non - Equilibrium Air Dissociation For Calculation of Electron Density in Hypersonic Flow

Large-Scale Density Functional Theory Transition State Searching in Enzymes.

Linear-scaling quantum mechanical density functional theory calculations have been applied to study the rearrangement of chorismate to prephenate in large-scale models of the Bacillus subtilis chorismate mutase enzyme. By treating up to 2000 atoms at a consistent quantum mechanical level of theory, we obtain an unbiased, almost parameter-free description of the transition state geometry and ene...