Jing Liu

TL;DR: First-principle calculations based on density functional theory (DFT) were used to elucidate the mercury adsorption and oxidation mechanisms on MnFe2O4 surface and indicate that Hg atom interacts strongly with surface Mn atoms through the orbital hybridization.

TL;DR: The results indicate that the embedding of halogen atom can increase the activity of its neighboring site which in turn increases the adsorption capacity of the carbonaceous surface for Hg(0).

TL;DR: In this article, a review discusses recent progress in the study of reaction mechanisms and kinetics of mercury oxidation over a wide temperature range, with a specific focus on the heterogeneous reaction mechanism of mercury adsorption, conversion and desorption on solid surfaces.

TL;DR: In this paper, a detailed kinetic model consisting of 107 reactions and 30 species was proposed, which includes the oxidation and chlorination of key flue-gas components, as well as six mercury reactions involving HgO with new reaction rate constants calculated neither from experimental data nor by estimated, but directly from transition state theory.

TL;DR: The relationship between the types of active sites and the selective catalytic reduction (SCR) activity of NO with NH3 over CuMn2O4 spinel was established through density functional theory (DFT) calculations as mentioned in this paper.