Category Archives: Research

Chemistry of complex materials: Tailoring energy materials for efficient Hydrogen Evolution Reaction

Authors: Giane Benvinda Damas, Cleber Fabiano N. Marchiori, and Carlos Moyses Araujo Polymeric materials containing an extended π-conjugated backbone have shown a wide range of applicability including photocatalytic activity for hydrogen evolution reaction (HER). The latter requires highly efficient materials with optimal light absorption and thermodynamic driving force for charge transfer processes, properties that are tailored… Read More »

Chemistry of complex materials: Designing a high-dimensional NN potential gives maximally resolved vibrational spectra

Authors:  Vanessa Quaranta, Matti Hellström, Jörg Behler, Jolla Kullgren, Pavlin D. Mitev, and Kersti Hermansson Unravelling the atomistic details of solid/liquid interfaces, e.g., by means of vibrational spectroscopy, is of vital importance in numerous applications, from electrochemistry to heterogeneous catalysis. A reactive high-dimensional neural network potential based on density functional theory calculations was developed and then… Read More »

Chemistry of complex materials: e-Nanochemistry & multiscale modelling

Authors: Dou Du, J. Kullgren, K. Hermansson and P. Broqvist (UU) Experimental studies have reported a dramatically increased oxygen storage capacity (OSC) for small ceria nanoparticles (∼5 nm). Both experiments and theory have correlated this effect with superoxide ion formation. Here from hybrid DFT calculations, extrapolated to force-fields involving large nanoparticles (3−10 nm), in conjunction with… Read More »