Evaluation of CO₂ and H₂O Adsorption on a Porous Polymer Using DFT and In Situ DRIFT Spectroscopy.

ABSTRACT: Numerous hyper-cross-linked polymers (HCPs) have been developed as CO₂ adsorbents and photocatalysts. Yet, little is known of the CO₂ and H₂O adsorption mechanisms on amorphous porous polymers. Gaining a better understanding of these mechanisms and determining the adsorption sites are key to the rational design of improved adsorbents and photocatalysts. Herein, we present a unique approach that combines density functional theory (DFT), in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), and multivariate spectral analysis to investigate CO₂ and H₂O adsorption sites on a triazine-biphenyl HCP. We found that CO₂ and H₂O adsorb on the same HCP sites albeit with different adsorption strengths.

SUBMITTER: Schukraft GEM 

PROVIDER: S-EPMC9574916 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature