Strong CO2 adsorption in narrow-pore ADOR zeolites: A combined experimental and computational study on IPC-12 and related structures

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F23%3A00573727" target="_blank" >RIV/61388963:_____/23:00573727 - isvavai.cz</a>

Alternative codes found

RIV/00216208:11310/23:10469654 RIV/00216275:25310/23:39920264

Result on the web

<a href="https://doi.org/10.1016/j.jcou.2023.102548" target="_blank" >https://doi.org/10.1016/j.jcou.2023.102548</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jcou.2023.102548" target="_blank" >10.1016/j.jcou.2023.102548</a>

Result language

angličtina

Original language name

Strong CO2 adsorption in narrow-pore ADOR zeolites: A combined experimental and computational study on IPC-12 and related structures

Original language description

The ADOR method of synthesizing new zeolites has yielded a range of innovative siliceous materials featuring narrow pores, which facilitate relatively strong CO2 binding. This combined experimental and computational study investigates the adsorption properties of known ADOR materials (isoreticular zeolites of the UTL family and zeolites synthesized from UOV, *CTH, IWR, and IWW parent materials), as well as hypothetical ADOR zeolites derived from UOV, IWR, and IWW. The adsorption heat of carbon dioxide on the investigated ADOR materials was ascertained through i) a series of isotherms measured at 278–318 K and ii) Monte Carlo simulations at 300 K utilizing the DFT/CC technique. Consistently higher heats of CO2 adsorption found in -D4R materials (double four-membered ring interlayer linker removed from a parent zeolite) indicate stronger dispersion interactions compared to their -S4R counterparts (single four-membered ring removed). Among ADOR zeolites, IPC-12 (UOV-D4R) was identified as a zeolite possessing the strongest CO2 binding (heat of adsorption at the zero-coverage limit of 37.3 and 37.9 kJ/mol, as determined by experiment and theory, respectively). This high adsorption energy can be attributed to a distinct structural pattern featuring an elongated shape, which effectively accommodates CO2. Comparable structural patterns to IPC-12 were also detected in as-yet hypothetical ADOR products (IWR-D4R and IWW-D4R).

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2023

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of CO2 Utilization

ISSN

2212-9820

e-ISSN

2212-9839

Volume of the periodical

74

Issue of the periodical within the volume

August

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

7

Pages from-to

102548

UT code for WoS article

001044404200001

EID of the result in the Scopus database

2-s2.0-85165372334