相关论文: Methanol adsorption on graphene
At low concentrations of methanol in ethanol-methanol binary system, the molecular interactions are seen to be uniquely complex. It is observed that the ethanol aggregates are not strictly hydrogen-bonded complexes; dispersion forces also…
We studied the interaction between a single hydrogen atom and a single graphene using classical molecular dynamics simulation with modified Brenner REBO potential. Three interactions, which are adsorption, reflection, penetration, were…
We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy…
An ideal proton exchange membrane should only permeate protons and be leak tight for fuels. Graphene is impermeable to water and poorly conducting to protons. Here, we chemically functionalized monolayer graphene to install sulfophenylated…
By means of ab-initio calculations, we have investigated the chemisorption paroperties of ethanol onto segregating binary nanoalloys. We select nanostructures with icosahedral shape of 55 atoms with a Pt outermost layer over a M core with…
We report ab initiocomputations with the Vienna ab Initio Simulation Package (VASP) aimed at elucidating the adsorption mechanism of graphene-like structures on (111) Pd, Pt, and Ni surfaces. To study the adsorption properties, we simulate…
A comprehensive analysis of influence of probe geometry on localized surface plasmon resonance phenomenon is presented. Plasmonic responses of noble metal nanoparticles such as AuNPs and AgNPs have been exclusively examined by adopting…
Graphene wetting by polymers is a critical issue to both the success of polymer-aided transfer of large size sheets onto specific substrates and to the development of well performing nanocomposites. Here we show for the first time that high…
The optical absorption properties of graphene wrapped dielectric particles have been investigated by using Mie scattering theory and exact multi-scattering method. It is shown that subwavelength strong absorption in infrared spectra can…
Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…
We have used the Australia Telescope Compact Array to measure the absorption from the 2(0) - 3(-1}E 12.2 GHz transition of methanol towards the z=0.89 lensing galaxy in the PKS B 1830-211 gravitational lens system. Comparison of the…
Methane adsorption and its effect on fluid flow in shale matrix are investigated through multi-scale simulation scheme by using molecular dynamics (MD) and lattice Boltzmann (LB) methods. Equilibrium MD simulations are conducted to study…
The non-local van der Waals density functional (vdW-DF) approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41 {\AA} of the C atoms with their mean height h = (3.38…
Methanol (CH$_{3}$OH) ice is abundant in space and is a key feedstock for seeding chemical complexity in interstellar and circumstellar environments. Despite its ubiquity, gas-phase methanol has only been detected in one disk around a…
Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot described by the density functional theory…
The aim of this study is to investigate the distribution and excitation of the methanol gas around Cep A and to describe the physical conditions of the region. In addition the large scale abundance distribution is determined in order to…
We present detections of the absorption band at 3.53 micron due to solid methanol toward three low-mass young stellar objects located in the Serpens and Chameleon molecular cloud complexes. The sources were observed as part of a large…
A recent study of temperature programmed desorption (TPD) measurements of small n-alkanes (CNH2N+2) from C(0001) deposited on Pt(111) shows a linear relationship of the desorption energy with increasing n-alkane chain length. We here…
We report our results on the adsorption of noble gases such as argon, krypton and xenon on a graphene sheet, using Grand Canonical Monte Carlo (GCMC) simulations. We calculated the two-dimensional gas-liquid critical temperature for each…
Aims: The gas-phase abundance of methanol in dark quiescent cores in the interstellar medium cannot be explained by gas-phase chemistry. In fact, the only possible synthesis of this species appears to be production on the surfaces of dust…