Theoretical Study of Copper Squarate as a Promising Adsorbent for Small Gases Pollutants.

ABSTRACT: Copper squarate is a metal-organic framework with an oxo-carbonic anion organic linker and a doubly charged metal mode. Its structure features large channels that facilitate the adsorption of relatively small molecules. This study focuses on exploring the potential of adsorbing small pollutants, primarily greenhouse gases, with additional investigations conducted on larger pollutants. The objective is to comprehend the efficacy of this new material in single and multiple molecular adsorption processes using theoretical methods based on density functional theory. Furthermore, we find that the molecular adsorption energies range from 3.4 KJ∙mol^-1 to 63.32 KJ∙mol^-1 depending on the size and number of adsorbed molecules. An exception is noted with an unfavorable adsorptio

SUBMITTER: Adjal C 

PROVIDER: S-EPMC11243752 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature