Evaluation of CO2 and H2O adsorption on a porous polymer using DFT and in situ DRIFT spectroscopy
Author(s)
Type
Journal Article
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. 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.
Date Issued
2022-10-13
Date Acceptance
2022-09-01
Citation
The Journal of Physical Chemistry B, 2022, 126 (40), pp.8048-8057
ISSN
1520-6106
Publisher
American Chemical Society
Start Page
8048
End Page
8057
Journal / Book Title
The Journal of Physical Chemistry B
Volume
126
Issue
40
Copyright Statement
© 2022 The Authors. Published by American Chemical Society. This publication is licensed under
CC-BY 4.0 .
CC-BY 4.0 .
License URL
Identifier
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000863634700001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=a2bf6146997ec60c407a63945d4e92bb
Subjects
CAPTURE
Chemistry
Chemistry, Physical
DESCRIBING OPTICAL-PROPERTIES
EFFICIENT
FUNCTIONALIZED HYPERCROSSLINKED POLYMERS
KUBELKA-MUNK THEORY
Physical Sciences
Science & Technology
SEPARATION
ZEOLITE
Publication Status
Published
Date Publish Online
2022-09-28