A SERS investigation combined with ab initio computational analysis involving Car-Parrinello molecular dynamics simulations and Density Functional Theory approach allows fundamental information to be obtained on the behaviour of thiazole in silver aqueous suspension where solvation and chemisorption processes competitively occur.

Introduction This paper describes the preparation and characterization of self-assembled monolayers (SAMs) formed by the chemisorption of alkanethiols (HS(CHz),R) on surfaces of copper and silver. Both of these metal surfaces are highly active in the chemisorption of organosulfur compounds.H They offer an excellent opportunitl to study the influences of the substrate in def rning and controllin...

We study irreversible polymer adsorption from dilute solutions theoretically. Universal features of the resultant non-equilibrium layers are predicted. Two broad cases are considered, distinguished by the magnitude of the local monomer-surface sticking rate Q: chemisorption (very small Q) and physisorption (large Q). Early stages of layer formation entail single-chain adsorption. While single-c...

The chemical vapor deposition (CVD) method is the most common technique for production of single walled carbon nanotubes (SWNTs). During the CVD process, an SWNT grows from decomposed carbon atoms on a catalytic metal particle fed by molecules such as CO, CH4 or ethanol at high temperature. Therefore, understanding surface chemical reaction is critically important, however, little is known due ...

Platinum clusters supported on KL zeolites were characterized by EPR, HRTEM, and EXAFS. Two kinds of hydrogen chemisorption experiments both result in a saturation value of 2.9 hydrogen atoms per platinum atom, significantly more than that reported so far. A hydrogen coverage-dependent cluster restructuring is suggested.

Metal-organic frameworks (MOFs) are entities with a repertoire of dynamic functions. With a simple touch of salts, smooth crystals of MOFs can be turned into hairy ones, dramatically enhancing chemisorption of large molecules, i.e., by 120 times. When this process is followed by another round of etching, sequential binding of different proteins is possible.

The chemical adsorption isotherm reveals information about the active surface of a material and has been employed for many years as a standard analytical tool for the evaluation of catalysts. Temperature-programmed reaction techniques have emerged from the 1950’s as an indispensable companion to chemisorption isotherm analyses in many areas of industry and research. This paper provides an intro...

The Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,density of state and its thermodynamic properties. We calculated the energy band gap between thehighest occupied...

ABSTRACT We have employed density functional theory (DFT) calculations to investigate the adsorption of molecular oxygen and hydrogen on 3d transition metal (TM) surfaces with varying ordered magnetic structures in bulk, namely ferromagnetic Fe(110), Co(0001), Ni(111) diamagnetic Cu(111). The trend observed energies was compared moment cell using d-band centre model chemisorption Stoner energy....