In this section
@article{Schukraft:2022:10.1021/acs.jpcb.2c03912,
author = {Schukraft, GEM and Itskou, I and Woodward, RT and Linden, BVD and Petit, C and Urakawa, A},
doi = {10.1021/acs.jpcb.2c03912},
journal = {The Journal of Physical Chemistry B},
pages = {8048--8057},
title = {Evaluation of CO2 and H2O adsorption on a porous polymer using DFT and in situ DRIFT spectroscopy},
url = {http://dx.doi.org/10.1021/acs.jpcb.2c03912},
volume = {126},
year = {2022}
}
TY - JOUR
AB - 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.
AU - Schukraft,GEM
AU - Itskou,I
AU - Woodward,RT
AU - Linden,BVD
AU - Petit,C
AU - Urakawa,A
DO - 10.1021/acs.jpcb.2c03912
EP - 8057
PY - 2022///
SN - 1520-6106
SP - 8048
TI - Evaluation of CO2 and H2O adsorption on a porous polymer using DFT and in situ DRIFT spectroscopy
T2 - The Journal of Physical Chemistry B
UR - http://dx.doi.org/10.1021/acs.jpcb.2c03912
UR - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000863634700001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=a2bf6146997ec60c407a63945d4e92bb
UR - https://pubs.acs.org/doi/10.1021/acs.jpcb.2c03912
VL - 126
ER -