The Infona portal uses cookies, i.e. strings of text saved by a browser on the user's device. The portal can access those files and use them to remember the user's data, such as their chosen settings (screen view, interface language, etc.), or their login data. By using the Infona portal the user accepts automatic saving and using this information for portal operation purposes. More information on the subject can be found in the Privacy Policy and Terms of Service. By closing this window the user confirms that they have read the information on cookie usage, and they accept the privacy policy and the way cookies are used by the portal. You can change the cookie settings in your browser.
Using the first-principle calculations with density functional theory (DFT), we investigate systematically the adsorption of small gas molecules (CO, NH3, SO2 and NO2) on monolayer SnS. The energetics, charge transfer are obtained. We determine the styles of molecule doping, and discuss the nature of interaction mechanism between gas molecules and SnS sheet. According to the calculated results, the...
In this work, we employed Density Functional Theory (DFT), to study the interactions between NO and CO with Ti-doped zigzag graphene nanoribbon (ZGNR) structures. Two types of doped structures are considered i.e. SV-ZGNR in which Ti replaces one carbon atom and DV-ZGNR replacing two adjacent carbon atoms. Our results indicate that doped ZGNR is better for gas adsorption as compared to already reported...
Density functional theory calculations (DFT), including van der Waals interactions, have been carried out to evaluate the prospects of a novel 2D nanomaterial, phosphorene as a promising anode material for Li-ion batteries. We determined adsorption energies and diffusion barriers on different paths of a single layer phosphorene. Our results showed that at low coverage, Li binds strongly with phosphorene...
A detailed discussion has been made for NH3 affinity towards arsenene sheet. First principle calculations suggest that NH3 get adsorbed on pristine arsenene with weak binding. Doping with Germanium and Selenium respectively decreased and increased energy bnad gap. NBO analysis suggest arsenic (As) valance-p orbital have active participations in binding with Ge and Se. Germanium and Selenium doping...
The charging mechanism of the interface between an AlGaN/GaN based open-gate ion-sensitive field-effect transistor and electrolyte is studied theoretically. Density functional theory calculations are performed to obtain the energy minimum structure of the surface oxide and electrolyte interface. Thermodynamics based relations are employed to obtain the double layer parameters. An analytical model...
Iridium (Ir) is used as a selective reducing exhaust gas catalyst in the lean-burn car engine technology. In this paper we investigated the energetics of adsorption of adatom sulfur on the iridium (111) surface for the (√3X√3) R30° structure at .33 monolayer coverage using first-principles calculations. We have calculated electronic structure and total energy for three possible sites i.e. on-top site,...
In this paper, stable geometric, electric and magnetic properties of chromium (Cr) atom adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNR) are investigated using density-functional theory with the generalized gradient approximation. Calculation shows that Cr atom situated on the boron-hydrogen bridge of A-BNNR is the most stable configuration, where the bonding is more...
The adsorption of carbon monoxide on the surface of graphene and aluminum doped graphene is studied using density functional theory. The adsorption energies have been calculated and compared for different configurations of the molecule on the surface. For each configuration the relaxed atomic coordinates were determined by calculating the local minimal of the total energy. The results indicate that...
Carbon nanotubes based sensors are gaining popularity due to their high selectivity, sensitivity, fast response and recovery time, low operating temperatures and low power consumption. However, due to a strong sp2 carbon-carbon bonding within CNTs, the interaction between defect free CNT walls and gas molecules had been expected to be relatively weak and consequently, the electronic transport properties...
We have applied extensive ab initio density functional theory coupled with non-equilibrium Green's function (DFT/NEGF) and molecular dynamics simulations to study the details of physical interactions between carbon nanotubes and amino acids in order to understand the underlying mechanisms that contribute to changes in electronic transport of carbon nanotubes in a two-terminal configuration. It was...
In this paper, the structural and electronic properties of Cs adsorption on GaAs surface were studied. The samples were prepared by MBE. The conduction bands, valence bands, band structure and density of states were calculated by first principles based on density functional theory. The effect of Zn doping on electronic structure were also analyzed.
Transition metal (TM) oxide clusters have attracted enormous attention because of their novel structural, electronic, magnetic and catalytic properties, different from the corresponding bulk solids. For instance, The structures of (V2O5)n (n = 2-5, 8, 10, 12) gas-phase clusters are most stable in polyhedral cage very different from the layer structure of the solid bulk. PES combined with density functional...
Superfill (bottom-up) phenomena relevant for Damascene processing typically rely on the time-dependent interplay of various organic and inorganic additives with both the metallic copper surface and with cuprous ions as intermediates of the copper electro-reduction in the near-surface regime. In-situ STM, in-situ SXRD (Surface X-Ray Diffraction) measurements combined with DFT calculations provide new...
The adsorption modes of C on the clean Ni (111) surface had been investigated by first principles Density Functional Theory (DFT) within a periodic slab model and the generalized gradient approximation. The threefold hep and fee hollow sites on Ni (111) surface were preferred to be adsorbed strongly by the C atom with chemisorptions energy of-6.89 eV and -6.81 eV. The calculated binding energies had...
The selective catalytic reduction (SCR) reaction belongs to the gas-solid multiphase reaction, and the adsorption of NH3 and NO play an important role in the reaction. The adsorption behaviors of NH3 and NO were studied with the diffuse reflectance infrared transform spectroscopy (DRIFTS) methods; these results showed that there were obvious adsorption phenomena of NH3 and NO on the catalysts. NH3...
The characteristics of hydrogen adsorption on Li metal atoms dispersed on graphene with boron substitution were investigated for Li clustering, hydrogen bonding characteristics and open metal states of Li adatom by using density functional theory calculations. It is found that Li atoms are well dispersed on boron substituted graphene and can form the (2 ?? 2) pattern because clustering of Li atoms...
Adsorption based immobilization of amino acids leucine on the surface of undoped polypyrrole (Ppy) is investigated. Calculations are done based on density functional theory using Gaussian03 software and applying GGA exchange-correlation model of PBE (Perdew, Burke, Ernzerhof) with 6-31G(d) basis set. The energy of the Ppy doped with amino acids are minimized with respect to the orientation and distance...
By combining SERS experiments with DFT calculations, the orientation of methylene blue (MB+) absorbed on the silver colloid at different concentrations are discussed. The results indicate MB+ adopts a parallel fashion at low concentration while a perpendicular one at high concentration.
First-principles density functional theory (DFT) calculations using the generalized gradient approximation (GGA) have been used to expand the analysis of the adsorption properties of polynitrogen and high nitrogen compounds on Al(111) and AlN(0001) surfaces. The electron-ion interaction has been described using ultrasoft (PAW) pseudopotentials in the case of Al (AlN). All calculations have been done...
This project strives to improve our understanding of the environmental behavior of energetic materials (EM). A thorough understanding of how these EM interact with soil and water is expected to ultimately lead to improved remediation strategies. The immediate goals of the project are to predict a priori the chemical interactions of energetic materials with model soils; and to predict a priori the...
Set the date range to filter the displayed results. You can set a starting date, ending date or both. You can enter the dates manually or choose them from the calendar.