DFT-Based Study for the Enhancement of CO₂ Adsorption on Metal-Doped Nitrogen-Enriched Polytriazines.

ABSTRACT: Nitrogen-enriched polytriazine (NPT), a carbon nitride-based material, has received much attention for CO₂ storage applications. However, to enhance the CO₂ uptake capacity more efficiently, it is necessary to understand the interaction mechanism between CO₂ molecules and NPT through appropriate modification of the structures. Here, we introduce a method to enhance the CO₂ adsorption capacity of NPT by incorporating metal atoms such as Sn, Co, and Ni into the polytriazine network. DFT calculations were used to investigate the CO₂ adsorption mechanism of the polytriazine frameworks by tracking the interactions between CO₂ and the various interaction sites of NPT. By optimizing the geometry of the pure and metal-containing NPT

SUBMITTER: Ngo HM 

PROVIDER: S-EPMC9996777 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature