We report herein a new sulfur-functionalized MXene Ti2C (Ti2CS2)-supported osmium-metal single-atom catalyst (SAC) Os1/Ti2CS2 with high low-temperature catalytic activity for CO oxidation. Using periodic density functional theory calculations, the most stable SAC, Os1/Ti2CS2, has been screened from series of group 8–11 transition metal SACs M1/Ti2CS2 (M = Fe, Co, Ni, Cu; Ru, Rh, Pd, Ag; Os, Ir,...

The selective oxidation of propylene to acrolein was investigated over a well-defined supported V2O5/Nb2O5 catalyst, containing a surface vanadia monolayer, with combined operando Raman/IR/MS, temperature programmed surface reaction (TPSR) spectroscopy and isotopically labeled reactants (O2 and C3D6). The dissociative chemisorption of propylene on the catalyst forms the surface allyl (H2CdCHCH2...

In this work, kinetics and thermodynamics of esterification reaction were studied. This research investigated the esterification reaction between methanol and acidified oil catalyzed by sulfonated cation exchange resin and proposed a new rate equation for consideration of kinetics of this reaction according to the Langmuir-Hinshelwood mechanism. Thermodynamics and kinetics parameters were calcu...

Dispersion-corrected periodic DFT calculations have been applied to elucidate the Langmuir−Hinshelwood (dissociative) and an Eley− Rideal/Mars−van Krevelen (associative) mechanism for ammonia synthesis over Co3Mo3N surfaces, in the presence of surface defects. Comparison of the two distinct mechanisms clearly suggests that apart from the conventional dissociative mechanism, there is another mec...

We have studied the oxidation of submicron aqueous aerosols consisting of internal mixtures of sodium oleate (oleic acid proxy), sodium dodecyl sulfate, and inorganic salts by O3, NO3/N2O5, and OH. Experiments were performed using an aerosol flow tube and a continuous flow photochemical reaction chamber coupled to a chemical ionization mass spectrometer (CIMS). The CIMS was fitted with a heated...

In this work, kinetics and thermodynamics of esterification reaction were studied. This research investigated the esterification reaction between methanol and acidified oil catalyzed by sulfonated cation exchange resin and proposed a new rate equation for consideration of kinetics of this reaction according to the Langmuir-Hinshelwood mechanism. Thermodynamics and kinetics parameters were calcu...

Intrinsic nitrogen vacancies can become catalytic centers for the ammonia synthesis reaction on Ta3N5via a Langmuir–Hinshelwood mechanism. Dinitrogen is activated in peculiar side sandwich-like configuration between two surface Ta atoms.

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...

Photocatalytic degradation of an organic dye, emerald green, on nano titanium dioxide (anatase 99.5%) at basic buffer pH of 7, 8 and 9 has been investigated. The effects of various operating parameters such as initial concentration of dye, catalyst dosage, bufferic pH and irradiation time on photocatalytic degradation have been studied in a photoreactor cell containing high pressure mercury lam...