Related papers: Oxygen dissociation on the C3N monolayer: A first-…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
The interaction between substitutional nitrogen atoms in graphene is studied by performing first principles calculations. The nearest neighbor interaction between nitrogen dopants is highly repulsive because of the strong electrostatic…
We present a comprehensive first-principles investigation into the gas sensing capabilities of a novel two-dimensional Indium Oxide (In2O3) monolayer, using density functional theory (DFT) calculations. Targeting both resistive-type and…
Since the discovery of graphene oxide (GO), the most accessible of the precursors of graphene, this material has been widely studied for applications in science and technology. In this work, we describe a procedure to obtain GO dispersions…
Potential structural modifications of graphene exposed to gaseous tritium are important for membrane-based hydrogen isotope separation. Such modifications cannot be explained by electron irradiation alone. Instead, tritiation, caused by the…
The structure of the ultimately-thin crystalline allotrope of silicon oxide, prepared onto a ruthenium surface, is unveiled down to atomic scale with chemical sensitivity, thanks to high resolution scanning tunneling microscopy and first…
The successful application of titanium oxide-graphene hybrids in the fields of photocatalysis, photovoltaics and photodetection strongly depends on the interfacial contact between both materials. The need to provide a good coupling between…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
Rapidly increasing interest in low-dimensional materials is driven by the emerging requirement to develop nanoscale solid-state devices with novel functional properties that are not available in three-dimensional bulk phases. Among the…
The recent discovery of borophene, a two-dimensional allotrope of boron, raises many questions about its structure and its chemical and physical properties. Boron has a high chemical affinity to oxygen but little is known about the…
Hydration properties of graphene oxide (GO) are essential for most of its potential applications. In this work, we employ atomistic molecular dynamics simulations to investigate seven GO compositions with different levels of oxygenation.…
Chemically and mechanically exfoliated MoS$_2$ single-layer samples have substantially different properties. While mechanically exfoliated single-layers are mono-phase (1H polytype with Mo in trigonal prismatic coordination), the chemically…
Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C$_2$N) [Mahmood \textit{et al., Nat. Comm.}, 2015, \textbf{6}, 6486], electronic, magnetic, and mechanical properties of…
To contemplate an alternative approach for the minimization of diffusion at high temperature depositions, present findings impart viability of room-temperature deposited reactively sputtered ScN thin film samples. The adopted room…
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…
Surface strain often controls properties of the material including charge transport and chemical reactivity. Localized surface strain is measured with atomic resolution on (111) ceria nanoparticle surfaces using environmental transmission…
In this work we report results of step-by-step modeling of the oxidation of free-standing boron monolayers of different types. Results of the calculations demonstrate that the process of the oxidation is always exothermic and lead toward…
Oxynitrides are used in a variety of applications including photocatalysts, high-k dielectrics or wear-resistant coatings and often show intriguing multi-functionality. To accelerate the co-optimization of the relevant material properties…
Oxygen is a well-studied biosignature. Studying potential abiotic pathways for O2 build-up in exoplanet atmospheres is essential for evaluating whether the detection of O2 would constitute a biosignature detection on other worlds. Previous…
Titanium (Ti) is an adhesion and contact metal commonly used in nanoelectronics and two-dimensional (2D) materials research. However, when Ti is deposited on graphene (Gr), we obtain dramatically different film morphology depending on the…