Assessing the efficacy of aluminum metal clusters Al and Al in mitigating NO and SO pollutants: a DFT investigation.

The present investigation delves into the adverse environmental impact of atmospheric pollutant gases, specifically nitrogen dioxide (NO) and sulfur dioxide (SO), which necessitates the identification and implementation of effective control measures. The central objective of this study is to explore the eradication of these pollutants through the utilization of aluminum Al and Al metal clusters, distinguished by their unique properties. The comprehensive evaluation of gas/cluster interactions is undertaken employing density functional theory (DFT).

First principles insights into the interaction mechanism of iron doped thermally activated kaolinite with Cd and Pb pollutants in organic solid waste incineration flue gas.

Incineration of organic solid wastes is accompanied by the heavy metal emission through flue gas. As an inexpensive and efficient heavy metal adsorbent, the improvement of kaolinite adsorption performance for heavy metals has drawn widespread interests. In this work, the interaction mechanisms between various kaolinite surfaces and Cd/Pb species are explored through first principles calculations.

A comprehensive review of the heavy metal issues regarding commercial vanadium‑titanium-based SCR catalyst.

Facing the increasing demand of atmosphere pollutant control, selective catalytic reduction (SCR) technology has been widely applied in various industries for NO abatement. However, in the condition of complicated flue gas components, the heavy metal issue is a great challenge to the catalyst deactivation and atmospheric pollution control. In this review, with the comprehensive consideration of SCR catalysts in heavy metal-rich flue gas scenarios, the distribution character of heavy metals in SCR system is firstly summarized, then the detailed interaction mechanism between heavy metals and the vanadium‑titanium-based catalyst is discussed.

Mechanism insights into CO oxidation over transition metal modified VO/TiO catalysts: A theoretical study.

The VO/TiO based selective catalytic reduction (SCR) catalysts possess not only promising capability on the denitrification of nitrogen oxides (NO), but also certain effects on the oxidation of carbon monoxide (CO) in the flue gas. Modification of traditional SCR catalysts with certain transition metals can further improve their catalytic oxidation ability of CO. Therefore, it is of great significance to reveal the catalytic oxidation mechanism of CO for developing modified SCR catalysts to achieve the co-removal of CO and NO.

Intrinsic mechanism insight of the interaction between lead species and the Vanadium-based catalysts based on First-principles investigation.

Lead (Pb) species trigger serious poisoning of selective catalytic reduction (SCR) catalysts. To improve the Pb resistance ability, revealing the impact mechanism of Pb species on the commercial SCR catalysts from a molecular level is of great significance. Herein, first-principles calculations were applied to unveil the Pb adsorption mechanism on the vanadium-based catalysts, the results were also compared with the previous experimental findings.

First-principles insights into the adsorption and interaction mechanism of selenium on selective catalytic reduction catalyst.

Selenium (Se) species can deposit in selective catalytic reduction (SCR) system during the denitrification process, which is harmful to the catalyst. To improve the Se-poisoning resistance of SCR catalysts, the influence mechanism of Se species on vanadium-titanium-based catalysts should be elucidated from an atomic scale. In this paper, theoretical calculations were conducted to reveal the adsorption and interaction mechanism of Se species on VO-WO(MoO)/TiO surface based on the first-principles.

Migration and transformation of lead species over CaO surface in municipal solid waste incineration fly Ash: A DFT study.

Heavy metal pollutants generated from municipal solid waste (MSW) incineration are mainly concentrated in the fly ash, among which lead species have received considerable attention due to their high content and biotoxicity. CaO is an active component in fly ash to adsorb heavy metal species. In this study, based on density functional theory (DFT) calculations, the migration and transformation mechanisms of lead species over the CaO (100) surface were investigated by calculating the adsorption configurations, energies, and electronic structures, etc.