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In this study, the suitability of zeolite as a possible medium for ammonium adsorption, desorption and recovery from wastewater was investigated. Specifically, batch adsorption and desorption studies with solutions enriched in NH$_4^+$ were…
The adsorption and dissociation of nitrogen molecule on Fe(111) surface is studied by density functional theory calculations. The simulation results show that the molecule needs to acquire parallel orientation with respect to the surface…
The interaction of water with Fe$_3$O$_4$(001) is studied by density functional theory (DFT) calculations including an on-site Coulomb term. For isolated molecules dissociative adsorption is strongly promoted at surface defect sites, while…
Hematite as promising photoanode for solar water splitting suffers from severe bulk and surface charge recombination. This work describes that a protonation-annealing treatment can effectively suppress both bulk and surface charge…
Anomalous heating of trapped atomic ions is a major obstacle to their use as quantum bits in a scalable quantum computer. The physical origin of this heating is not fully understood, but experimental evidence suggests that it is caused by…
Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In this manuscript, we address the water dissociation reaction on…
The renewable energy sector critically needs low-cost and environmentally neutral energy storage solutions throughout the entire device life cycle. However, the limited performance of standard water-based electrochemical systems prevents…
Nearly one third of all nitrogen oxides are removed from the atmosphere through the reactive uptake of N$_2$O$_5$ into aqueous aerosol. The primary step in reactive uptake is the rapid hydrolysis of N$_2$O$_5$, yet despite significant…
In concentrated solutions of NaClO4 and Na2SO4, the quantum yield for free electron generated by detachment from photoexcited anions (such as I-, OH-, ClO^4-, and [SO3]^2-) linearly decreases by 6-12% per 1 M ionic strength. In 9 M sodium…
Detachment of neutral cations/anions from solid alkali halides can in principle be provoked by donating/subtracting electrons to the surface of alkali halide crystals, but generally constitutes a very endothermic process. However, the…
We study the interactions between Fe(II) aqua complexes and surfaces of goethite (alpha-FeOOH) by means of density functional theory calculations including the so-called Hubbard U correction to the exchange-correlation functional. Using a…
In the course of our investigations of the adsorption of ions to the air-water interface, we previously reported the surprising result that doubly-charged carbonate anions exhibit a stronger surface affinity than do singly-charged…
The solvated electron represents an elementary quantum system in a liquid environment. Electrons solvated in water have raised strong interest because of their prototypical properties, their role in radiation chemistry, and their relevance…
Water isotope separation, specifically separating heavy from light water, is a socially significant issue due to the usage of heavy water in applications such as nuclear magnetic resonance, nuclear power, and spectroscopy. Separation of…
Nitrate ($\text{NO}_3^-$) is a form of dissolved inorganic nitrogen derived primarily from anthropogenic sources. The recent increase in river-discharged nitrate poses a major risk for coral bleaching in the Great Barrier Reef (GBR) lagoon.…
Water scarcity is a dilemma facing much of the global population. Cation intercalation desalination (CID) cells, which use intercalation host compounds (IHCs) in combination with ion-exchange membranes (IEMs), could aid in addressing this…
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…
Porous graphene has high mechanical strength and atomic layer thickness, which make it a promising material for material separation and biomolecule sensing. Electrostatic interactions between charges in aqueous solution are a kind of strong…
CO$_2$ photoreduction on photocatalysts is a nature-friendly solution to decrease the CO$_2$ amount, but the method still has low efficiency because of difficult separation and easy recombination of charge carriers in available catalysts.…
The picosecond geminate recombination kinetics for hydrated electrons generated by 200 nm two photon absorption (12.4 eV total energy) has been measured in both light and heavy water. The geminate kinetics are observed to be almost…