Evaluation of CO2and H2O Adsorption on a Porous Polymer Using DFT and in Situ DRIFT Spectroscopy

Giulia E.M. Schukraft, Ioanna Itskou, Robert T. Woodward, Bart Van Der Linden, Camille Petit*, Atsushi Urakawa

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)
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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. The primary amines of the triazines were identified as favoring strong CO2 binding interactions. Given the potential use of HCPs for CO2 photoreduction, we also investigated CO2 and H2O adsorption under transient light irradiation. Under irradiation, we observed partial CO2 and H2O desorption and a redistribution of interactions between the H2O and CO2 molecules that remain adsorbed at HCP adsorption sites.

Original languageEnglish
Pages (from-to)8048-8057
JournalJournal of Physical Chemistry B
Issue number40
Publication statusPublished - 2022


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