The atomic simulation environment-a Python library for working with atoms.

The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks.

Decoupling strain and ligand effects in ternary nanoparticles for improved ORR electrocatalysis.

Ternary Pt-Au-M (M = 3d transition metal) nanoparticles show reduced OH adsorption energies and improved activity for the oxygen reduction reaction (ORR) compared to pure Pt nanoparticles, as obtained by density functional theory. The strain and ligand effects in nanoparticles are decoupled and correlated with the extended Pt(111) surface for benchmarking. The ternary metal in the core allows for tuning the catalytic activity through strain effects.

DFT studies of oxygen dissociation on the 116-atom platinum truncated octahedron particle.

Density functional theory calculations are performed to investigate oxygen dissociation on 116-atom truncated octahedron platinum particles. This work builds on results presented previously [Jennings et al., Nanoscale, 2014, 6, 1153], where it was shown that shell flexibility played an important role in facilitating fast oxygen dissociation.

A DFT study of oxygen dissociation on platinum based nanoparticles.

Density functional theory calculations are performed on 38 and 79 metal atom truncated octahedron clusters to study oxygen dissociation as a model for the initial stage of the oxygen reduction reaction. Pure platinum and alloyed platinum-titanium core-shell systems are investigated. It is found that barrierless oxygen dissociation occurs on the (111) facet of the pure platinum clusters.

Theoretical studies of Pt-Ti nanoparticles for potential use as PEMFC electrocatalysts.

A theoretical investigation is presented of alloying platinum with titanium to form binary Pt-Ti nanoalloys as an alternative to the expensive pure platinum catalysts commonly used for Proton Exchange Membrane Fuel Cell cathode electrocatalysts. Density Functional Theory calculations are performed to investigate compositional effects on structural properties as well as Oxygen Reduction Reaction kinetics and poisoning effects. High symmetry A(32)-B(6) clusters are studied to investigate structural properties.