The structures of isolated alkaline earth metal cationized amino acids are investigated using infrared multiple photon dissociation (IRMPD) spectroscopy and theory. These results indicate that arginine, glutamine, proline, serine, and valine all adopt zwitterionic structures when complexed with divalent barium. The IRMPD spectra for these ions exhibit bands assigned to carboxylate stretching mo...

The exploration of earth-abundant and high-efficiency electrocatalysts for the oxygen evolution reaction (OER) is of great significant for sustainable energy conversion and storage applications. Although spinel-type binary transition metal oxides (AB2O4, A, B = metal) represent a class of promising candidates for water oxidation catalysis, their intrinsically inferior electrical conductivity ex...

By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO2 sorbent candidates from the vast array of possible solid materials has been proposed and validated. The ab initio thermodynamic technique has the advantage of allowing identification of thermod...

The interaction of water (and ice) with oxide surfaces has been studied with first principles density functional theory. To begin, an extensive series of studies on the clay mineral kaolinite (Al2Si2O5(OH)4) are reported with a view to understanding the efficacy of kaolinite as a heterogeneous ice nucleating agent. The main conclusions are: (i) water clustering is disfavoured on the kaolinite s...

We report a regenerable and redox-inactive ZnO x H y layer that was in situ deposited onto metal oxides MO z (M = Co, Fe, Ni) alkaline media containing [Zn(OH) 4 ] 2− species during water oxidation.

The oxygen-free alkane direct dehydrogenation (DDH) is a greener, safer, and more selective alternative to oxygen co-fed conditions produce olefins. Carbon-based catalysts have significantly boosted this branch of catalysis by providing cheaper, robust, durable, environmentally friendly single-phase materials as valuable substitutes variety alkaline- or alkaline earth-promoted transition metal ...