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Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The…
We employ molecular dynamics simulations to investigate ion and water transport driven by an electric field through quasi-two-dimensional nanoslits with a tapered geometry. Despite the absence of surface charge on the channel walls and the…
The thermodynamic properties of gases have been understood primarily through phase diagrams of bulk gases. However, observations of gases confined in a nanometer space have posed a challenge to the principles of classical thermodynamics.…
Evidence is accumulating for the crucial role of a solid's free electrons in the dynamics of solid-liquid interfaces. Liquids induce electronic polarization and drive electric currents as they flow; electronic excitations, in turn,…
Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions…
We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have considered this process using canonical examples of two…
Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode-electrolyte interfaces. Continuum electrostatics offer a simple description of the induced charge density…
Graphite has been reported to have anion as well as cation intercalation capacities as both cathode and anode host materials for the dual ion battery. In this work, we study the intercalation of bis(trifluoromethanesulfonyl) imide (TFSI)…
The interface between a liquid and a solid is the location of plethora of intrincate mechanisms at the nanoscale, at the root of their specific emerging properties in natural processes or technological applications. However, while the…
The results of molecular dynamics simulations of the properties of water in an aqueous ionic solution close to an interface with a model metallic electrode are described. In the simulations the electrode behaves as an ideally polarizable…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
Two different types of boron-doped graphene/copper interfaces synthesized using two different flow rates of Ar through the bubbler containing the boron source were studied. X-ray photoelectron spectra (XPS) and optically stimulated electron…
Graphene's linear bandstructure and two-dimensional density of states provide an implicit advantage for sensing charge. Here, these advantages are leveraged in a deeply depleted graphene-oxide-semiconductor (D2GOS) junction detector…
The layered sodium cobalt oxide NaxCoO2 is studied by electron diffraction for a wide range of sodium contents, 0.15<x<0.75. An extensive series of ordered Na ion-Na vacancy superlattices is found beyond the simple hexagonal average…
Because of high surface area and combination of various functional groups, graphene oxide (GO) is currently one of the most actively studying materials for electroanalytical applications. Self-supported GO is not practical enough to be…
Supercapacitors store energy via the formation of an electric double layer, which generates a strong electric field at the electrode-electrolyte interface. Unlike conventional metallic electrodes, graphene-derived materials suffer from a…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
We present a structural analysis of the graphene-4HSiC(0001) interface using surface x-ray reflectivity. We find that the interface is composed of an extended reconstruction of two SiC bilayers. The interface directly below the first…
Recent experimental observations have reported that, rather than randomly distributed, nitrogen atoms may prefer to be located on one of the two sub-lattices of graphene. It has been suggested that such a preference may present a possible…
The understanding of geochemical interactions between H2 and geofluids is of great importance for underground H2 storage but requires further study. We report the first investigation on the three-phase fluid mixture containing H2, H2O, and…