Related papers: Oxidation of graphite surface: the role of water
Heat transfer between graphene and water is pivotal for various applications, including solarthermal vapor generation and the advanced manufacturing of graphene-based hierarchical structures in solution. In this study, we employ a…
When it is oxidized, graphite can be easily exfoliated forming graphene oxide (GO). GO is a critical intermediate for massive production of graphene, and it is also an important material with various application potentials. With many…
We offer a brief overview of the solvent-based graphene production and summarize the current knowledge on the formation mechanism of graphite oxide that proceeds via graphite intercalation compounds. In addition, the results of our in situ…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
Water at solid surfaces is key for many processes ranging from biological signal transduction to membrane separation and renewable energy conversion. However, under realistic conditions, which often include environmental and surface charge…
Graphene is one of the most promising 2D materials for various applications due to its unique electronic properties and high thermal stability. In previous studies, it was shown that when graphene is deposited onto some transition metal…
Although very similar in many technological applications, graphene and MoS2 bear significant differences if exposed to humid environments. As an example, lubrication properties of graphene are reported to improve while those of MoS2 to…
Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…
The growth of graphene on copper by atmospheric pressure chemical vapor deposition in a system free of pumping equipment is investigated. The emphasis is put on the necessity of hydrogen presence during graphene synthesis and cooling. In…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
Hydration or interfacial water present in biomolecules and inorganic solids have been shown to exhibit a dynamical transition upon supercooling. However, an understanding of the extent of the underlying surface hydrophilicity as well as the…
Hydrogenation of graphene on the \alpha-quartz (0001) SiO_2 substrate is studied, considering different surface terminations in order to take into account the amorphic nature of the material. Our ab initio calculations show that the…
The lubricating ability of graphite largely depends on the environmental humidity, essentially the amount of water in between its layers. In general, intercalated molecules in layered materials modify their extraordinary properties by…
Oxygen molecules are found to exhibit non-negligible reactivity with graphene under strong light irradiation in the presence of water. The reaction is triggered by the laser Raman spectroscopy measurement itself, and the D band (ca. 1340…
Nonempirical modeling of hydrated single-layer graphene oxide (GO) fragments revealed that at least one, but substantial origin of the acidity of aqueous GO solutions is the dissociation in closely grouped and favorably H-bonded hydroxyls.…
Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes…
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy…
Our first principles calculations reveal that oxidative cut of graphene is realized by forming epoxy and then carbonyl pairs. Direct forming carbonyl pair to tear graphene up from an edge position is not favorable in energy. This atomic…
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with the structure and energetics of the solid surface is lacking.…
We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory. Our results suggest that GO, a viable candidate for water…