In this work, char gasification of two coals (i.e., Shenfu bituminous coal and Zunyi anthracite) and a petroleum coke under a steam and CO2 mixture (steam/CO2 partial pressures, 0.025–0.075 MPa; total pressures, 0.100 MPa) and CO2/steam chemisorption of char samples were conducted in a Thermogravimetric Analyzer (TGA). Two conventional kinetic models exhibited difficulties in exactly fitting th...

Practical simulation of industrial-scale coal combustion relies on the ability to accurately capture the dynamics of coal subprocesses while also ensuring the computational cost remains reasonable. The majority of the residence time occurs post-devolatilization, so it is of great importance that a balance between the computational efficiency and accuracy of char combustion models is carefully c...

7 The role of the humidity content on the performance of catalytic reverse flow reactors (RFR) for the 8 abatement of methane emissions from coal mines is studied in this manuscript. It has been 9 demonstrated that this technique is very useful for the abatement, and even upgrading, of these 10 emissions. However, the effect of humidity on the reactor performance has not been addresses yet, 11 ...

A fundamental kinetic model for the hydrogenation of toluene over platinum has been constructed, based on detailed first-principles density functional theory calculations for the hydrogenation of benzene over Pt(111). A Langmuir–Hinshelwood–Hougen–Watson (LHHW) kinetic model was derived based on an ab initio reaction path analysis [M. Saeys, M.-F. Reyniers, M. Neurock, G.B. Marin, J. Phys. Chem...

The present study focuses on clinoptilolite (CLI)-rich natural zeolitic tuffs and their photocatalytic activity in the degradation of cationic organic dyes. CLI from different regions was tested methylene blue (MB) as a model dye. tests were performed at room temperature atmospheric pressure under visible light irradiation. For all samples, highest observed pH = 6. Total MB varied between 70 91...

Different amounts of Ni-doped TiO(2) (Ni = 0.1 to 10%) powders and thin films were prepared by following a conventional coprecipitation and sol-gel dip coating techniques, respectively, at 400 to 800°C, and were thoroughly characterized by means of XRD, FT-IR, FT-Raman, DRS, UV-visible, BET surface area, zeta potential, flat band potential, and photocurrent measurement techniques. Photocatalyti...

The CO oxidation behaviors on single Au atom embedded in two-dimensional h-BN monolayer are investigated on the basis of first-principles calculations, quantum Born-Oppenheim molecular dynamic simulations (BOMD) and micro-kinetic analysis. We show that CO oxidation on h-BN monolayer support single gold atom prefers an unreported tri-molecular Eley-Rideal (E-R) reaction, where O2 molecule is act...

Using a hexapole technique, a beam of gas phase oriented and state selected NO molecules is directed onto a CO precovered Pt(100) surface. Two quadrupole mass analyzers behind the platinum target record the yield of NO and CO, molecules leaving the surface. The platinum single crystal acts like a catalyst and the CO, reaction signal strongly depends on the initial NO orientation, that is to say...

The photocatalytic oxidation of acetone vapor on TiO2/ZrO2 thin films is presented in this study. Acetone conversion data collected using a non-circulating tubular reactor are analyzed using a general power law model and a Langmuir–Hinshelwood– Hougen–Watson (LHHW) model; the LHHW model provides a slightly better fit than the 1/2 order power law model. The effects of reaction temperature and re...

A single metal atom stabilized on two dimensional materials (such as graphene and h-BN) exhibits extraordinary activity in the oxidation of CO. The oxidation of CO by molecular O2 on a single cobalt atom embedded in a hexagonal boron nitride monolayer (h-BN) is investigated using first-principles calculations with dispersion-correction. It is found that the single Co atom prefers to reside in a...