• An adsorbate is any substance that has undergone adsorption on the surface. (corrosionpedia.com)
  • During the process of adsorption, charge transfer occurs between the adsorbate and the metal, which in turn results in a dipole moment. (corrosionpedia.com)
  • Adsorbate and the process of adsorption are also beneficial in the pharmaceutical industry as it helps extend the neurological exposure of various drugs. (corrosionpedia.com)
  • Title of program: fhi93ssgf Catalogue Id: ACPV_v1_0 Nature of problem The computer code allows to calculate the Green function of an adsorption problem with a single, isolated adsorbate atom (so-called 'adsorbate system') on a semi-infinite metal surface. (digitalcommonsdata.com)
  • We argue that surface segregation can be substantially modified by the presence of adsorbates and present a first-principles method that allows us to equilibrate segregation and adsorption simultaneously on surfaces with fixed topology. (elsevierpure.com)
  • Chemisorption is a kind of adsorption which involves a chemical reaction between the surface and the adsorbate. (wikipedia.org)
  • [3] While adsorption does often precede absorption, which involves the transfer of the absorbate into the volume of the absorbent material, alternatively, adsorption is distinctly a surface phenomenon, wherein the adsorbate does not penetrate through the material surface and into the bulk of the adsorbent. (wikipedia.org)
  • Adsorption, ion exchange and chromatography are sorption processes in which certain adsorbates are selectively transferred from the fluid phase to the surface of insoluble, rigid particles suspended in a vessel or packed in a column. (wikipedia.org)
  • The adsorption of gases and solutes is usually described through isotherms, that is, the amount of adsorbate on the adsorbent as a function of its pressure (if gas) or concentration (for liquid phase solutes) at constant temperature. (wikipedia.org)
  • In the case of molecular adsorption, we find a small positive charge on the adsorbate. (nist.gov)
  • For the complete series of adsorbates studied (methanol, ethanol, isopropanol, ethylene glycol, glycerol, hydrogen peroxide and formic acid) there is a linear relationship between the change in the work function and the adsorption energy for the molecular adsorption mode. (nist.gov)
  • The Langmuir, Freundlich and Dubinin-Redushkevich models were used to predict adsorption capacities at untested concentrations for the three adsorbates and three ACF adsorbers in the both passive and active modes. (cdc.gov)
  • Moreover, graphene can be used as an adsorption template for studying reactions between adsorbates and gas phase molecules. (lu.se)
  • Surface adsorbates represent a unique arena in which fundamental processes can be observed at an atomic level. (cam.ac.uk)
  • This results in an adsorbate film on the adsorbent surface. (corrosionpedia.com)
  • Yet, when atoms on the adsorbent surface are not fully surrounded by others atoms of adsorbent, these atoms could attract adsorbates. (corrosionpedia.com)
  • Abstract This paper describes a computer code for total-energy and electronic structure calculations of an isolated adsorbate atom on a metal surface using a self-consistent surface Green-function method. (digitalcommonsdata.com)
  • The method is based on a cluster expansion theory to write the state of the system in terms of adsorbate and surface layer occupation variables. (elsevierpure.com)
  • The strong interaction between the adsorbate and the substrate surface creates new types of electronic bonds. (wikipedia.org)
  • In contrast with chemisorption is physisorption, which leaves the chemical species of the adsorbate and surface intact. (wikipedia.org)
  • The first stage is for the adsorbate particle to come into contact with the surface. (wikipedia.org)
  • Compared to physisorption where adsorbates are simply sitting on the surface, the adsorbates can change the surface, along with its structure. (wikipedia.org)
  • Lane, P , Isted, GE & Cole, RJ 2010, ' Effect of surface defects and adsorbates on the optical anisotropy of Cu(110) ', Physical Review B: Condensed Matter and Materials Physics , vol. 82, no. 7, 075416. (hw.ac.uk)
  • [2] This process creates a film of the adsorbate on the surface of the adsorbent . (wikipedia.org)
  • However, atoms on the surface of the adsorbent are not wholly surrounded by other adsorbent atoms and therefore can attract adsorbates. (wikipedia.org)
  • Single-particle Green's functions, Slater-Koster for impurities and adsorbates, and surface states. (lu.se)
  • Herein, we report the variable switching behaviour of a previously known square lattice (sql) topology CN, [Ni(4,4′-bipyridine)2(NCS)2] (sql-1-Ni-NCS), with respect to nine gaseous adsorbates. (ul.ie)
  • We investigate nanowire surfaces with native oxide and molecular adsorbates resulting from exposure to ambient air. (lu.se)
  • adatoms, vacancies, and molecular adsorbates, and find that all quench the RAS signal in this region by similar amounts. (hw.ac.uk)
  • Pairwise substrate-substrate and adsorbate-substrate atom interactions were assumed and expressed by appropriate Morse potentials. (princeton.edu)
  • Using hydrogen adsorbates, we analyze the stability of different H- structures under mbar pressures of oxygen. (lu.se)
  • Recently, ambient pressure x-ray photoelectron spectroscopy (APXPS) has been introduced as a powerful method to approach such questions due to the sensitivity to the chemical state of the substrate as well as of the adsorbates. (lu.se)
  • Based on grand canonical quantum mechanics calculations and the single-site Co atomic structure validated by in situ and ex situ spectroscopic probes, we have established a full description of the catalytic reaction kinetics for Co-TiO 2 as a function of applied potential, revealing an adsorbate evolution mechanism for the OER. (nature.com)
  • The following physical quantities are available as output: change in electron density for the adsorbate system, change in density of states, total energy of the adsorbate system, and the Hellmann-Feynman forces on the adsorbate atom. (digitalcommonsdata.com)
  • We investigated the effect of different adsorbate-adsorbent charge schemes by comparing isotherms with no framework charges and atomic charges calculated using DDEC6 and EQEQ methods. (aiche.org)
  • Herein we investigate the identity and behavior of adsorbates formed during partial oxidation of propene. (stanford.edu)
  • Furthermore, the resonant frequency of edge mode is found to be insensitive to centrally located adsorbed mass, while the frequency of the fundamental mode decreases linearly with increasing adsorbates. (mdpi.com)
  • The bond between the adsorbate and adsorbent in chemisorption is either ionic or covalent. (wikipedia.org)
  • High resolution infrared spectroscopy of adsorbates on semiconductor surfaces: Hydrogen on Si(100) and Ge(100). (bell-labs.com)
  • Controlling the properties of these materials requires detailed knowledge of their atomic structure, in particular the configuration of molecular adsorbates in the hybrid organic-inorganic interface. (aalto.fi)
  • Interfacial electron transfer (ET) between semiconductor nanomaterials and molecular adsorbates is an important fundamental process that is relevant to applications of these materials. (psu.edu)
  • Using femtosecond midinfrared spectroscopy, we have simultaneously measured the dynamics of injected electrons and adsorbates by directly monitoring the mid-IR absorption of electrons in the semiconductor and the change in adsorbate vibrational spectrum, respectively. (psu.edu)
  • Electron injection in these systems was found to compete with the vibrational energy relaxation process within the excited state of the molecules, leading to an injection yield that depends on the excited-state redox potential of the adsorbate. (psu.edu)
  • In contrast with chemisorption is physisorption, which leaves the chemical species of the adsorbate and surface intact. (wikipedia.org)
  • The bond between the adsorbate and adsorbent in chemisorption is either ionic or covalent. (wikipedia.org)
  • Secondary Electron Emission (SEE) yield measurements have been used to investigate the desorption of nitrogen adsorbates from amorphous carbon (a-C) surfaces due to swift heavy ion impact. (epjap.org)
  • Nitrogen adsorbates are believed to provide surface states which generate a downwards energy band bending, which on relative scale pushes up the Fermi level towards the conduction band minimum, reducing the work function and increasing the SEE yield subsequently. (epjap.org)
  • In this case, we observed that the ET rate increased with the excited-state redox potential of the adsorbates, agreeing qualitatively with the theoretical prediction for a nonadiabatic interfacial ET process. (psu.edu)
  • As well as forming this adsorbate the meta and para fluoro derivatives were found to adsorb in a flat orientation via electron donation from the gold to the organic Π* antibonding levels. (soton.ac.uk)
  • Equations which account for the backscattering factor have been developed to calculate the surface packing density, $\Gamma$, of the adsorbate. (illinois.edu)
  • In this framework, DSI's computational team studies the links between the nanostructuration and the stress at the surface or induced in the adsorbate layers by the heteroepitaxial process[1, 2, 3, 4]. (ipcms.fr)
  • Adsorbate-induced surface reconstructions of Pd(110) -do phonons contribute? (tuni.fi)
  • The first stage is for the adsorbate particle to come into contact with the surface. (wikipedia.org)
  • Compared to physisorption where adsorbates are simply sitting on the surface, the adsorbates can change the surface, along with its structure. (wikipedia.org)
  • The structural features of CNTs, which determine their thermal properties, are considered, as well as the possibility of the formation of one-dimensional chains of adsorbates on the outer surface of the bundles. (netsu.org)
  • The spatial arrangement of adsorbates deposited onto a clean surface in vacuum typically cannot be reversibly tuned. (aps.org)
  • Single-particle Green's functions, Slater-Koster for impurities and adsorbates, and surface states. (lu.se)
  • Artificial intelligence (AI) enhanced ab-initio structure search is combined with atomic force microscopy simulations (SIM) and experiments (EXP) to detect configurations of bulky 3D adsorbates. (aalto.fi)
  • Particular attention is focused on studies of the heat capacity of one-dimensional chains of atomic and molecular chains of adsorbates located in the outer grooves of bundles of single-walled carbon nanotubes. (netsu.org)
  • In this method, a radiolabeled adsorbate on an electrode is detected by pressing the electrode against a glass scintillator detector at the bottom of an electrochemical cell. (illinois.edu)
  • Electrochemically modulated infrared spectroscopy (EMIRS) produced adsorbate spectra and differential capacitance measurements were used to corroborate their findings. (soton.ac.uk)
  • We report on a series of studies designed to understand how the interfacial ET dynamics depends on the properties of the adsorbates, semiconductors, and their interaction. (psu.edu)
  • In a recent work by Jari Järvi, Benjamin Alldritt, Ondřej Krejčí, Milica Todorović, Peter Liljeroth and Patrick Rinke , a new cross-disciplinary method was developed to identify bulky adsorbates by combining artificial intelligence structure search with AFM simulations and experiments. (aalto.fi)
  • Identifying the structure of bulky non-planar adsorbates is often unattainable, even with current state-of-the-art tools. (aalto.fi)
  • Other important issues are stability and mediating capabilities of adsorbates. (science24.com)
  • The effect of electronic coupling on the ET rate was studied in TiO 2 sensitized by three adsorbates, Re(L n )(CO) 3 Cl [L n is a modified dcbpy ligand with n (=0, 1, 3) CH 2 units between the bipyridine and carboxylate groups]. (psu.edu)