In the present work, adsorption of H2S, SO2, and SO3 on B36 surface was investigated by density functional theory (DFT) method. The energy, geometrical parameters, thermodynamics quantities, electronic properties, state density, charge analysis, chemical indices were calculated to describe sulfur-containing gases’ behavior. most stable configurations SO2 SO3, which O atoms bond edge B surface, ...

Electron spin resonance (ESR) spin trapping was utilized to investigate the generation of free radicals from oxidation of sodium sulfite, nickel(II) sulfite, and nickel subsulfide (Ni3S2) by ambient oxygen or H2O2 at pH 7.4. The spin trap used was 5,5-dimethyl-1-pyrroline-N-oxide (DMPO). Under ambient oxygen, a solution of sodium sulfite alone generated predominantly sulfur trioxide anion radic...

This paper describes the oriented nucleation of calcite controlled by self-assembled monolayers (SAMs) of ω-terminated alkanethiols (HS(CH2)nX) supported on metal films. The effect of the chemistry and geometry of the organic surfaces was surveyed by using different functional groups (X ) CO2, SO3, PO3, OH, N(CH3)3, CH3) and different supporting metals (Au and Ag). Optical microscopy, SEM with ...

A simple and rapid procedure for SO2 determination in air was developed by using a flow injection analysis (FIA) system coupled with a 3-hole chromatomembrane cell (CMC). The CMC was applied for the on-line collection/concentration of SO2 from air into a solution of 2 g l(-1) triethanolamine (TEA) solution as an absorbing solution: SO2 was converted to SO3(2-) in the alkaline absorbing solution...

We present the synthesis of a series of six new glycoluril derived molecular clips and acyclic CB[n]-type molecular containers (1–3) that all feature SO3(−) solubilizing groups but differ in the number of glycoluril rings between the two terminal dialkoxyaromatic sidewalls. We report the X-ray crystal structure of 3b which shows that its dialkoxynaphthalene sidewalls actively define a hydrophob...

Vibrationally induced photodissociation of sulfuric acid into H2O + SO3 is investigated based on reactive molecular dynamics (MD) simulations. Multisurface adiabatic reactive MD simulations allow us to follow both, H-transfer and water elimination after excitation of the ν9 OH-stretching mode. Analysis of several thousand trajectories finds that the H2O and SO3 fragments have distinct final sta...

We describe the synthetic route towards a novel class of salts, trifluoromethylsulfonylsulfates, as exemplified by the silver(I) derivative (AgS2O6CF3). Formation proceeds via direct reaction between a triflate precursor, AgSO3CF3, and SO3. The title compound crystallizes in the P2(1)/c unit cell with a = 5.15746(14) Å, b = 25.8563(9) Å, c = 5.53970(14) Å and β = 101.1749(19)°. The structure is...

An estimation of the conversion efficiency (e) of fuel sulfur to SO3 and H2SO4, where e=([SO3]+[H2SO4])/[ST] and [ST] is the total sulfur atom concentration in the exhaust at the exit of an aircraft gas-turbine combustor, was derived from measurements by comparison with model results. The major results of the presented CIMS experiments and their interpretation with a model simulation are: (i) T...