Mechanistic Origins of the pH Dependency in Au-Catalyzed Glycerol Electro-oxidation: Insight from First-Principles Calculations

Fate of hydrogen upon oxidation of zirconium alloys by water: Mechanistic insights from first principles calculations

Polyvinyl chloride (PVC) is one of the world’s most widely produced polymers and it is used in a wide range of areas such as building, transport, packaging, electrical/electronic and healthcare. Manufacturing of PVC products is dependent on several additives, e.g. plasticizers, heat stabilizers and flame retardants. To reduce the migration of additives in PVC products the incorporation of a nan...

Thermal exfoliation of stoichiometric single-layer silica from the stishovite phase: insight from first-principles calculations.

Mechanical cleavage, chemical intercalation and chemical vapor deposition are the main methods that are currently used to synthesize nanosheets or monolayers. Here, we propose a new strategy, thermal exfoliation for the fabrication of silica monolayers. Using a variety of state-of-the-art theoretical calculations we show that a stoichiometric single-layer silica with a tetragonal lattice, T-sil...

Pair modes of organic cations in hybrid perovskites: Insight from first-principles calculations of supercell models

We have studied the properties of the prototype hybrid organic-inorganic perovskite CH3NH3PbI3 using relativistic density functional theory (DFT). For our analysis we introduce the concept of CH3NH + 3 “pair modes”, that is, characteristic relative orientations of two neighboring CH3NH + 3 cations. In our previous work [Phys. Rev. B 94, 045201(2016)] we identified two preferential orientations ...

Magnetism of Chromia from First-Principles Calculations

Ammonia synthesis from first-principles calculations.

The rate of ammonia synthesis over a nanoparticle ruthenium catalyst can be calculated directly on the basis of a quantum chemical treatment of the problem using density functional theory. We compared the results to measured rates over a ruthenium catalyst supported on magnesium aluminum spinel. When the size distribution of ruthenium particles measured by transmission electron microscopy was u...