Density functional theory study on Hg removal mechanisms of Cu-impregnated activated carbon prepared by simplified method

New insights on the theoretical study of hydrolysis mechanism of carbon disulfide (CS2) at low temperature: A density functional theory study

“…In computational chemistry, density functional theory (DFT) is wide accustomed to exploring the energy and structure of molecules, the energy and structure of transition states, the vibration frequency, the energy of chemical reactions, and so on. It is a computational chemistry technique that can explore the mechanism of reaction at the molecular level [25][26][27][28][29]. Such as, Bohn et al have investigated a theoretical study of the adduct H+CS 2 [30].…”

Fundamental Mechanisms of Mercury Removal by FeCl3- and CuCl2-Impregnated Activated Carbons: Experimental and First-Principles Study

“…Researchers have reported the adsorption and oxidation mechanisms of mercury species on various metals, − metal oxides, − carbonaceous surfaces, − CaO surfaces, spinel-type MnFe 2 O 4 , perovskite-type CoMnO 3 surfaces, metal sulfide surfaces, metal--organic frameworks (MOFs), and alkali-metal-based sorbents using theoretical methods. Theoretical calculations have also been carried out to elucidate the mechanism of mercury oxidation over chlorine- and cupric-impregnated activated carbon , and on single-atom catalysts with different graphene-based substrates …”

“…41 surfaces, metal sulfide surfaces, 42 metal--organic frameworks (MOFs), 43 and alkali-metal-based sorbents 44 using theoretical methods. Theoretical calculations have also been carried out to elucidate the mechanism of mercury oxidation over chlorine-and cupric-impregnated activated carbon 45,46 and on single-atom catalysts with different graphene-based substrates. 47 However, no comparative theoretical studies on the adsorption of elemental mercury on FeCl 3 -and CuCl 2impregnated activated carbon surfaces have been reported.…”