Water on porous, nitrogen-containing layered carbon materials: the performance of computational model chemistries.

Porous, layered materials containing sp-hybridized carbon and nitrogen atoms, offer through their tunable properties, a versatile route towards tailormade catalysts for electrochemistry and photochemistry. A key molecule interacting with these quasi two-dimensional materials (2DM) is water, and a photo(electro)chemical key reaction catalyzed by them, is water splitting into H and O, with the hydrogen evolution reaction (HER) and the oxygen evolution reaction (OER) as half reactions. The complexity of some C/N-based 2DM in contact with water raises special needs for their theoretical modelling, which in turn is needed for rational design of C/N-based catalysts.

Raman Enhancement of Nanoparticle Dimers Self-Assembled Using DNA Origami Nanotriangles.

Surface-enhanced Raman scattering is a powerful approach to detect molecules at very low concentrations, even up to the single-molecule level. One important aspect of the materials used in such a technique is how much the signal is intensified, quantified by the enhancement factor (). Herein we obtained the for gold nanoparticle dimers of 60 and 80 nm diameter, respectively, self-assembled using DNA origami nanotriangles.

On the Borate-Catalyzed Electrochemical Reduction of Phosphine Oxide: A Computational Study.

Recently, Nocera and co-workers ( , , 13711) demonstrated that triaryl borate Lewis acids facilitate the direct electrochemical reduction of triphenylphosphine oxide (TPPO) to triphenylphosphine (TPP). In the present contribution, we report a quantum chemical study unravelling details of the reaction, which also supports the proposed ECEC mechanism. Alternative electrochemical routes to TPPO reduction facilitated by other Lewis acids (CH), or by photocatalysis at semiconductor surfaces, are also briefly discussed.