The formation of CO2 in the gas phase and on a polyaromatic hydrocarbon surface (coronene) via three possible pathways is investigated with density functional theory. Calculations show that the coronene surface catalyses the formation of CO2 on model grain surfaces. The addition of 3O to CO is activated by 2530 K in the gas phase. This barrier is lowered by 253 K for the Eley–Rideal mechanism a...

Ultrasound accelerates the free fatty acids esterification rate by reducing the mass transfer resistance between methanol in the liquid phase and absorbed organic species on Amberlyst®46 catalyst. The reaction rates of canola oil is three times greater than for tobacco seed oil but half the reaction rate of pure oleic acid as measured in a batch reactor. The beneficial effects of ultrasound vs....

1,2-Bis(2,4,6-tribromophenoxy)ethane (BTBPE) is currently one of the most commonly applied novel brominated flame retardants. In this contribution, we analyze in detail the mechanisms pertinent to its thermal decomposition in view of analogous experimental findings. We demonstrate that a 1,3-hydrogen shift, leading to 2,4,6-tribromophenol (M9) and 1,3,5-tribromo-2-(vinyloxy)benzene (M10) molecu...

Absolute ground state atomic hydrogen densities were measured, by the utilization of two-photon absorption laser induced fluorescence, in a low-pressure electron cyclotron resonance plasma as function nitrogen admixtures—0 to 5000 ppm. At admixtures 1500 ppm and higher, spectral distribution fluorescence changes from single Gaussian double distribution; this is due separate, nascent contributio...

Abstract First‐principles computations are performed to investigate the catalytic oxidation of CO on a Ti‐decorated Cr 2 TiC O MXene monolayer, through comprehensive analysis charge transfer, electronic density states, and difference interacting systems. By comparing reaction energy barriers, it is found that, rather than traditional Langmuir–Hinshelwood, Eley–Rideal, Mars‐van Krevelen (MvK) me...

To study the role of MgO in reduction N2O circulating fluidized bed boilers, density functional theory was used to evaluate heterogeneous decomposition. The interference SO2 and CO on considered. (100) is a two-step process that includes O transfer surface recovery processes. rate-determining step with barrier energy 1.601 eV, while for Langmuir–Hinshelwood Eley–Rideal mechanisms, energies are ...