We present an ab initio investigation of structural, electronic, catalytic, and selective properties of the ligand-covered gold nanoparticle Au55(PPh3)12Cl6 and associated model clusters. The catalytic activity of the Au55(PPh3)12Cl6 nanoparticle in the presence of O2 stems from a combined effect of triphenylphosphine ligands and surface structure of the "magic-number" quasi-icosahedral Au55 co...

The efficient reversible acetalization to synthesis solketal from glycerol and acetone (A + B ⇄ C D type reaction) using a simulated moving bed reactor (SMBR) packed with hydrogen-type cation-exchange resin Amberlyst 16 as solid catalyst was studied. Eley-Rideal kinetic model for batch heterogeneous constructed estimate the parameters. extended mass transfer SMBR determine operating condition. ...

Isotope exchange in low pressure cold plasmas of H(2)/D(2) mixtures has been investigated by means of mass spectrometric measurements of neutrals and ions, and kinetic model calculations. The measurements, which include also electron temperatures and densities, were performed in a stainless steel hollow cathode reactor for three discharge pressures: 1, 2 and 8 Pa, and for mixture compositions r...

Two-pulse atomic coherent control (2PACC) spectroscopy is presented. The idea is demonstrated by simulating a source consisting of a two-pulse atom laser impinging on a surface covered with a co-adsorbed atom. The controlled outcome is an Eley–Rideal chemical reaction where the controls are the time delay and relative phase between the twopulses. The two atom laser pulses interfere with each ot...

Mechanisms for epoxide reduction with hydrazine on a single-layer graphene sheet are examined using quantum mechanical calculations within the framework of gradient-corrected spin-polarized density-functional theory. We find that the reduction reaction is mainly governed by epoxide ring opening which is initiated by H transfer from hydrazine or its derivatives. In addition, our calculations sug...

In situ broad band sum frequency generation (SFG) spectroscopy was applied to clarify the oxidation mechanism of adsorbed CO on Pt(1 1 1) electrode in alkaline solution comparison with that acidic solution. A single SFG peak due on-top site observed region 1950 – 2150 cm−1. While proceeded a nucleation-growth mode via Langmuir–Hinshelwood (L-H) by reacting OH main 0.1 M HClO4 solution, oxidized...

Organic Medicinal ChemicalsBy M. Barrowcuff and Francis H. Carr.' Published by Messrs. BaiujERE, Tindali, and Cox, London. Price 151net. This volume is one of the Industrial Chemistry series, edited by Samuel Rideal and deals with the Synthetic Medicinal Chemicals. The various chemicals dealt with are, for the most part, grouped in sections according to their therapeutic uses. Numerous processe...

ion of surface hydrogen by atomic H from graphane, diamond 001 , diamond 111 , and hydrogenated amorphous carbon a-C:H surfaces was studied using density-functional theory calculations in the generalized gradient approximation. Our calculations show that for each surface, the abstraction reaction is highly exothermic with a negligible activation energy barrier. The degree of exothermicity depen...

The inelastic and dissociative chemisorption of H, (vj) and D, (vj) on Cu surfaces has been studied in a wide range of collisional kinetic energies below and above the activation barriers to dissociation. The dynamic calculations have been performed within a fully multi-dimensional semiclassical and a two-dimensional quantum wave packet approach. The important aspects concerning the different b...