Acetaldehyde Production in the Direct Ethanol Fuel Cell: Mechanistic Elucidation by Density Functional Theory

This study employs density functional theory (DFT) calculations to examine the mechanism by which acetaldehyde is formed on platinum in a typical direct ethanol fuel cell (DEFC). A pathway is found involving the formation of a strongly hydrogen-bonded complex between adsorbed ethanol and the surface hydroxyl (OH) species, followed by the facile alpha-dehydrogenation of ethanol, with spontaneous weakening of the hydrogen bond in favor of adsorbed acetaldehyde and water. This mechanism is found to be comparably viable on both the close-packed surface and the monatomic steps. Comparison of further reactions on these two sites strongly indicates that the steps act as net removers of acetaldehyde from the product stream, while the flat surface acts as a net producer.

Computational challenges in atomic, molecular and optical physics

Six challenges are discussed. These are the laser-driven helium atom; the laser-driven hydrogen molecule and hydrogen molecular ion: electron scattering (with ionization) from one-electron atoms; the vibrational and rotational structure of molecules such as H-3(+) and water at their dissociation limits; laser- heated clusters; and quantum degeneracy and Bose-Einstein condensation. The first four concern fundamental few-body systems where use of high-performance computing (HPC) is currently making possible accurate modelling from first principles. This leads to reliable predictions and support for laboratory experiment as well as true understanding of the dynamics. Important aspects of these challenges addressable only via a terascale facility are set out. Such a facility makes the last two challenges in the above list meaningfully accessible for the first time, and the scientific interest together with the prospective role for HPC in these is emphasized.

One-way quantum computing in a decoherence-free subspace

We introduce a novel scheme for one-way quantum computing (QC) based on the use of information encoded qubits in an effective cluster state resource. With the correct encoding structure, we show that it is possible to protect the entangled resource from phase damping decoherence, where the effective cluster state can be described as residing in a decoherence-free subspace (DFS) of its supporting quantum system. One-way QC then requires either single or two-qubit adaptive measurements. As an example where this proposal can be realized, we describe an optical lattice set-up where the scheme provides robust quantum information processing. We also outline how one can adapt the model to provide protection from other types of decoherence.

Physics of electron beam ion traps and sources

This paper presents the basic physics underlying the operation of electron beam ion traps and sources, with the machine physics underlying their operation being described in some detail. Predictions arising from this description are compared with some diagnostic measurements.