Effect of Surface Oxidation on Oxidative Propane Dehydrogenation over Chromia: An Ab Initio Multiscale Kinetic Study.

An increasingly utilized way for the production of propene is propane dehydrogenation. The reaction presents an alternative to conventional processes based on petroleum resources. In this work, we investigate theoretically how CrO catalyzes this reaction in oxidative and reducing environments.

First-Principles-Based Multiscale Modelling of Nonoxidative Butane Dehydrogenation on CrO(0001).

Propane (CH) and butane (CH) are short straight-chain alkane molecules that are difficult to convert catalytically. Analogous to propane, butane can be dehydrogenated to butenes (also known as butylenes) or butadiene, which are used industrially as raw materials when synthesizing various chemicals (plastics, rubbers, etc.).

How Size Matters: Electronic, Cooperative, and Geometric Effect in Perovskite-Supported Copper Catalysts for CO Reduction.

In heterogeneous catalysis, bifunctional catalysts often outperform one-component catalysts. The activity is also strongly influenced by the morphology, size, and distribution of catalytic particles. For CO hydrogenation, the size of the active copper area on top of the SrTiO perovskite catalyst support can affect the activity, selectivity, and stability.

Morphology evolution of magnesium facets: DFT and KMC simulations.

One of the crucial steps for the development of batteries is understanding the interface stability and morphological changes occurring during continuous stripping and deposition. In order to investigate the dependence of morphology evolution on surface orientation, we examine the energetics and growth mechanism on magnesium (0001), (101[combining macron]0), (101[combining macron]1), (112[combining macron]0) and (112[combining macron]1) surface orientations using density functional theory and kinetic Monte Carlo simulations. Workfunctions, surface, adsorption and interaction energies, diffusion barriers and k-rates for diffusion via hopping and exchange mechanisms are studied.