Exploration of Si-N compounds as high energy density materials.

The non-molecular phases of polymeric nitrogen formed under high pressure have potential applications in the area of high energy density materials (HEDMs). Herein, we explored silicon-based nitride materials using a structural search algorithm combined with first-principles calculations. We predicted new phases of SiN that are identified to be metastable together with the previously reported stable compositions of SiN and SiN.

High-pressure stabilization of open-shell bromine fluorides.

Halogen fluorides are textbook examples of how fundamental chemical concepts, such as molecular orbital theory or the valence-shell electron-repulsion (VSEPR) model, can be used to understand the geometry and properties of compounds. However, it is still an open question whether these notions are applicable to matter subject to high pressure (>1 GPa). In an attempt to gain insight into this phenomenon, we present a computational study on the phase transitions and reactivity of bromine fluorides at pressures of up to 100 GPa (≈10 atm).

Photoelectrochemical Behavior of WO in an Aqueous Methanesulfonic Acid Electrolyte.

N-type semiconducting WO is widely investigated as a photoanode operating in water and seawater splitting devices. Because of the propensity of WO to favor photo-oxidation of acidic electrolyte anions and, in parallel, the formation on the electrode surface of the peroxo species, the choice of the appropriate electrolyte to allow stable operation of the photoanode is of critical importance. Our results from structural and photoelectrochemical tests performed using mesoporous WO photoanodes exposed to 80 h long photoelectrolysis in a 1 M aq.

Potential energy barrier for proton transfer in compressed benzoic acid.

Benzoic acid (BA) is a model system for studying proton transfer (PT) reactions. The properties of solid BA subject to high pressure (exceeding 1 kbar = 0.1 GPa) are of particular interest due to the possibility of compression-tuning of the PT barrier.