Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations

Abstract

We provide a comprehensive investigation of intermolecular interactions between atmospheric gaseous pollutants, including CH4, CO, CO2, NO, NO2, SO2, as well as H2O and Agn (n = 1–22) or Aun (n = 1–20) atomic clusters.

Assessing the efficacy of aluminum metal clusters Al13 and Al15 in mitigating NO2 and SO2 pollutants: a DFT investigation

“…Broadly speaking, the employment of atomic metal clusters of transition metals, coupled with diverse nanocages, represents a prevalent approach in the utilization of material for the adsorption and regulation of polluting gases, the purification of liquids, and the remediation of environmental contaminants. Mohammadi et al 37 have demonstrated the potential of atomic clusters of gold and silver to adsorb the atmospheric polluting gases, specifically highlighting their impact on SO 2 and NO 2 . Furthermore, a research conducted by the same group has unveiled the efficacy of zinc and zinc oxide clusters in the adsorption and containment of gases, including carbon dioxide, etc.…”

Exploring the promising application of Be12O12 nanocage for the abatement of paracetamol using DFT simulations

“…However they are limited by long term sustainability and high toxicity 29 – 33 . Recently, boron nitride and aluminium nitride and other nanomaterials have been present as the most suitable adsorbents for the abatement of large number of pollutants from wastewater due to their high hydrophobicity, high thermal and structural stability, resistance to oxidation and wide bandgap 34 – 41 . Similarly, X 12 Y 12 type inorganic nanocages such as B 12 N 12 and Al 12 N 12 have been explored for the removal of pollutants due to possessing distinctive physical, chemical and surface properties 42 – 51 .…”