Search results for "Graphene"
showing 10 items of 496 documents
Exploiting multivalent nanoparticles for the supramolecular functionalization of graphene with a nonplanar recognition motif.
2013
The supramolecular modification of planar graphene with the geometri- cally mismatched, curved 9,10-di(1,3-dithiole-2-ylidene)-9,10-dihydroanthracene (exTTF) molecule is demonstrated. The exTTF-graphene interaction is governed by p-p and CH-p interactions, with a negligible contribution from charge transfer. We amplified these weak forces through multivalent gold nanoparticles. Our re- sults show that planarity is not a prerequisite for recognition motifs for graphene.
A Universal Approach to Quantify Overpotential-Dependent Selectivity Trends for the Competing Oxygen Evolution and Peroxide Formation Reactions : A C…
2021
In this article, we study the competing oxygen evolution and hydrogen peroxide (H2O2) formation reactions for periodic models of graphene with different active-site concentrations by means of densi...
Pulicaria glutinosa plant extract: a green and eco-friendly reducing agent for the preparation of highly reduced graphene oxide
2014
The environmentally friendly synthesis of nanomaterials using green chemistry has attracted tremendous attention in recent years due to its easy handling, low cost, and biocompatibility. Here we demonstrate a facile and efficient route for the synthesis of highly reduced graphene oxide (PE-HRG) by the green reduction of graphene oxide (GRO) using the Pulicaria glutinosa plant extract (PE). The phytomolecules present in the P. glutinosa extract are not only responsible for the reduction of GRO, but also for the functionalization of the surface of the PE-HRG nanosheets and stabilize them in various solvents, thereby limiting the use of any other external and harmful chemical reductants and su…
From determination of the fugacity coefficients to estimation of hydrogen storage capacity: A convenient theoretical method
2015
Abstract The equation of state (EOS) from virial expansion (VE) is used in this work to pave the way for determining the fugacity coefficients of the hydrogen fluid at arbitrary temperature and pressure. The fugacity coefficients from our VE method have more physical meanings than the empirical values. In this way, the hydrogen storage capacity of a novel material model can be estimated by using few density functional theory (DFT) calculations with the aid of a continuum model. The efficient continuum model can provide a more accurate estimation of the hydrogen storage capacity than the pure DFT calculations. Furthermore, the expensive grand canonical ensemble (μNT) simulations combining wi…
H2 hitting on graphene supported palladium cluster: molecular dynamics simulations
2016
Dissociative adsorption of impinging gas-phase molecular hydrogen (H2) on a palladium cluster (Pd4) supported on defective graphene (C47) was studied by periodic density functional theory molecular dynamics simulations. The H2 on Pd4/C47 collision dynamics were investigated without any particular constraint, except for the Born–Oppenheimer approximation. The study, which had mostly method-testing aims, provided, anyway, valuable information about the collision kinetics of gas-phase molecular hydrogen. This was treated as an impacting projectile having different kinetic energy values. At lower kinetic energies, sticking was ruled by steering effects imputable to the Pd cluster that easily re…
A Highly Luminescent Nitrogen-Doped Nanographene as an Acid- and Metal-Sensitive Fluorophore for Optical Imaging.
2021
Dibenzo[hi,st]ovalene (DBOV) has excellent photophysical properties, including strong fluorescence and high ambient stability. Moreover, the optical blinking properties of DBOV have enabled optical super-resolution single-molecule localization microscopy with an imaging resolution beyond the diffraction limit. Various organic and inorganic fluorescent probes have been developed for super-resolution imaging, but those sensitive to pH and/or metal ions have remained elusive. Here, we report a diaza-derivative of DBOV (N-DBOV), synthesized in eight steps with a total yield of 15%. Nitrogen (N)-bearing zigzag edges were formed through oxidative cyclization of amino groups in the last step. UV-v…
CO2 and CH2 Adsorption on Copper-Decorated Graphene: Predictions from First Principle Calculations
2022
Calculations were performed using Latvian Super Cluster (LASC), located in Center of Excellence at Institute of Solid State Physics, the University of Latvia, which is supported by European Union Horizon2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2. The authors would like to express their gratitude for funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 768789 (CO2EXIDE project). In the last stage of investigation and during the preparation of the publication, the authors were assisted by the postdoc D.B. with his own funding from project No. 1.1.1.2/VIAA/l/16/147 (…
Graphene-type sheets of Nb(1-x)W(x)S2: synthesis and in situ functionalization.
2013
Enlightened by the discovery of graphenes, a variety of inorganic analogues have been synthesized and characterized in recent years. Solvated Nb1−xWxS2 analogues of graphene-type sheets were prepared by lithiation and exfoliation of multistacked Nb1−xWxS2 coin roll nanowires (CRNWs), followed by in situ functionalization with gold nanoparticles to synthesize gold-loaded Nb1−xWxS2/Au nanocomposites. The Nb1−xWxS2 nanosheets and the corresponding Nb1−xWxS2/Au nanocomposites were characterized by high resolution electron microscopy (HRTEM), energy-dispersive X-ray spectroscopy (EDX), scanning transmission electron microscopy (STEM), dynamic light scattering (DLS) and scanning force microscopy …
Quantifying the Covalent Functionalization of Black Phosphorus
2020
Abstract A straightforward quantification method to consistently determine the overall functionalization degree of covalently modified two‐dimensional (2D) black phosphorus (BP) by Raman spectroscopy has been carried out. Indeed, the successful reductive methylation of the BP lattice using sodium intercalation compounds and exhibiting different functionalization degrees has been demonstrated by 31P‐magic angle spinning (MAS) NMR spectroscopy. Furthermore, the correlation of 31P‐MAS NMR spectroscopy and statistical Raman spectroscopy (SRS) revealed the first method to determine the functionalization degree of BP solely by evaluating the intensities of distinct peaks in the Raman spectra of t…
Micro-Raman characterization of graphene grown on SiC(000-1)
2014
Graphene (Gr) was grown on the C face of 4H-SiC under optimized conditions (high annealing temperatures ranging from 1850 to 1950°C in Ar ambient at 900 mbar) in order to achieve few layers of Gr coverage. Several microscopy techniques, including optical microscopy (OM), ?Raman spectroscopy, atomic force microscopy (AFM) and atomic resolution scanning transmission electron microscopy (STEM) have been used to extensively characterize the lateral uniformity of the as-grown layers at different temperatures. ?Raman analysis provided information on the variation of the number of layers, of the stacking-type, doping and strain.