Riguang Zhang

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The hydrolysis mechanism of CS(2) was studied using density functional theory. By analyzing the structures of the reactant, transition states, intermediates, and products, it can be concluded that the hydrolysis of CS(2) occurs via two mechanisms, one of which is a two-step mechanism (CS(2) first reacts with an H(2)O, leading to the formation of the(More)
A theoretical analysis about the mechanism and kinetics of dimethyl carbonate (DMC) formation via oxidative carbonylation of methanol on Cu(2)O catalyst is explored using periodic density functional calculations, both in gas phase and in solvent. The effect of solvent is taken into account using the conductor-like screening model. The calculated results(More)
The interaction processes of trace amounts of N-methyl-2-pyrrolidinone (NMP), CS(2)/NMP (1:1 by volume) and pure NMP solvent with the hydrogen bond of OH⋯N in coal were constructed and simulated by density functional theory methods. The distances and bond orders between the main related atoms, and the hydrogen bond energy of OH⋯N were calculated. The(More)
The reaction mechanisms of H₂ with OCS have been investigated theoretically by using density function theory method. Three possible pathways leading to major products CO and H₂S, as well as two possible pathways leading to by-product CH₄ have been proposed and discussed. For these reaction pathways, the structure parameters, vibrational frequencies and(More)
The density functional theory (DFT) method has been performed to study the effects of CO and CO2 on the desulfurization of H2S over a ZnO sorbent. It shows that COS is inevitably formed on the ZnO(101¯0) surface, which tends to be adsorbed onto the surface via a S-C bond binding with either a long or a short Zn-O bond. Potential energy profiles for the COS(More)
The initiation, growth and termination mechanism of the C-C chain from syngas on the Co(0001) surface have been investigated using DFT calculations. Our results show that CHx (x = 1-3) formation is easier than CH3OH, both CH and CH2 species are the dominant forms of CHx (x = 1-3), both CH and CH2 species dominantly interact with CHO to form CHCHO and(More)
CO adsorption and activation on Ni(100), (110) and (111) surfaces have been systematically investigated to probe the effect of coverage and surface structure on CO adsorption and activation. Herein, dispersion-corrected density functional theory calculations (DFT-D) were employed, and the related thermodynamic energies at 523 K were calculated by including(More)
The adsorption and reactions of CO2 and H2O on both monoclinic and hexagonal crystal K2CO3 were investigated using the density functional theory (DFT) approach. The calculated adsorption energies showed that adsorption of H2O molecules was clearly substantially stronger on the K2CO3 surface than the adsorption of CO2, except on the (001)-1 surface of(More)
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