density functional – TechConnect Briefs

Molecular Modeling of Carbon-Based Electrochemical Double Layer Capacitors

Schweizer S., Hill J.-R., Subramanian L., Scienomics, US

Powerful energy storage technologies are key to meet the ever increasing demand in energy in a sustainable manner. Electrochemical double layer capacitors (EDLCs), which are also known as supercapacitors, are energy storage elements which are [...]

The Electroreduction of Hydrogen on Pt(111)

Marzari N., Blum L., Car R., University of Puerto Rico, US

The electroreduction of hydrogen on Pt(111) in acidic media is the primary fuel cell reaction. The explicit mechanism for this process involves a first order phase transition, which is due to the rotation of the [...]

First-principles Study of Electron Transport through Atomistic Metal-Oxide-Semiconductor Structures

Zhang X., Fonseca L.R.C., Demkov A.A., Motorola, Inc., US

We describe a theoretical scheme to combine first-principles molecular dynamics simulation and non-perturbative scattering theory for transport calculations. We compare our approach with published results for electron transport through a single Al atom. The method [...]

Kinetic and Numerical Approaches to Nucleation and Growth During a First Order Phase Transition

ten Bosch A., Zhukhovitskii D.I., CNRS, FR

Novel nanostructures are created during first order phase transitions. Embryos of the new phase are formed by aggregation of particles which diffuse in the local field. Two model independent approaches to nucleation are described : [...]