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Carbon nanomaterials such as carbon nanotubes and graphene have proved to be efficient building blocks for active optoelectronic devices. Especially, the exotic properties of crystalline graphene, such as a linear/gapless energy dispersion,…
Using first-principles calculations based on density functional theory and non-equilibrium Green's functions, we characterized the effect of surface termination on the electronic transport properties of nanoscale Cu slabs. With ideal, clean…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…
We have investigated ozone adsorption on graphene using the ab initio density functional theory method. Ozone molecules adsorb on graphene basal plane with binding energy of 0.25 eV, and the physisorbed molecule can chemically react with…
Environmentally-benign high-performance graphene oxide (GO)/alginate-based absorbents were prepared to eliminate acridine orange selected as a typical dye. Characterizations demonstrated GO well encapsulated and its promotion of pore…
The covalent functionalization of graphene represents a main topic in the growing field of nano materials. The reductive exfoliation of graphite with concomitant functionalization of the respective graphenide intermediates provides a…
The basal plane of graphene can function as a selective barrier that is permeable to protons but impermeable to all ions and gases, stimulating its use in applications such as membranes, catalysis and isotope separation. Protons can…
We demonstrate enhanced four-wave mixing (FWM) in doped silica waveguides integrated with graphene oxide (GO) layers. Owing to strong mode overlap between the integrated waveguides and GO films that have a high Kerr nonlinearity and low…
The adsorption of boron and oxygen atoms onto mono- and multi-layer graphene leads to the formation of a buckled graphene layer (BO-graphane) and a 2D diamond-like structure (BO-diamane) sandwiched between boron monoxide layers per DFT…
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
Application of graphene-type materials in electrocatalysis is a topic of growing scientific and technological interest. A tremendous amount of research has been carried out in the field of oxygen electroreduction, particularly with respect…
In this report we present the temperature evolution of magnetic coercivity of graphene oxide (GO) and reduced graphene oxide (RGO). We report an anamolous decrease in coercivity of GO and RGO with decreasing temperature. We could explain…
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer…
Understanding the interactions of ambient molecules with graphene and adjacent dielectrics is of fundamental importance for a range of graphene-based devices, particularly sensors, where such interactions could influence the operation of…
Through direct nanoparticle nucleation and growth on nitrogen doped, reduced graphene oxide sheets and cation substitution of spinel Co3O4 nanoparticles, a manganese-cobalt spinel MnCo2O4/graphene hybrid was developed as a highly efficient…
Simple, yet versatile, methods to functionalize graphene flakes with metal (oxide) nanoparticles are in demand, particularly for the development of advanced catalysts. Herein, based on light-induced electrochemistry, a laser-assisted,…
The chemical modification of graphene with adatoms is of importance for nanoelectronics applications. Based on first-principles density-functional theory calculations with including van der Waals interactions, we present a comparative study…
A principle of enhancement CO adsorption was developed theoretically by using density functional theory through doping Al into graphene. The results show that the Al doped graphene has strong chemisorption of CO molecule by forming Al-CO…
We investigate the effect of oxygen-oxygen hopping on the three-band copper-oxide model relevant to high-$T_c$ cuprates, finding that the physics is changed only slightly as the oxygen-oxygen hopping is varied. The location of the…
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…