Modulating the Amine-CO₂ Interaction Strength

Toward Efficient Carbon Capture

verfasst von

Junlin Lan, Chenxu Wang, Meiyue Li, Chunguo Duan, Hao Wang, Junhua Chen, Jens Uwe Grabow, Wolfgang Jäger, Yunjie Xu, Qian Gou

Abstract

This study contributes to a comprehensive understanding of the interactions between CO₂ and amines at the molecular level by exploring the rotational spectra of binary complexes between CO₂ and eight different amines through pulsed-jet Fourier transform microwave spectroscopy and quantum chemical calculations. The findings reveal a consistent pattern in which CO₂ is bonded to the amino group, primarily through a C···N tetrel bond, while being supported by C-H···O/C hydrogen bonds. Notably, the binding energies increase from primary through tertiary amines and with increasing chain length of the alkyl groups. These groups are found to enhance the electron density at the amino group significantly, thereby facilitating the formation of stronger C···N tetrel bonds. The insights provided into how the interaction strength is modulated by the geometries of amines are deemed essential for the design of more effective CO₂ adsorption materials, thus advancing carbon capture technologies.

Organisationseinheit(en)

Institut für Physikalische Chemie und Elektrochemie

Externe Organisation(en)

Chongqing University
Chinese Academy of Sciences (CAS)
Guiyang Medical College
University of Alberta

Typ

Artikel

Journal

Journal of Physical Chemistry Letters

Band

15

Seiten

10661-10667

Anzahl der Seiten

7

ISSN

1948-7185

Publikationsdatum

24.10.2024

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Allgemeine Materialwissenschaften, Physikalische und Theoretische Chemie

Elektronische Version(en)

https://doi.org/10.1021/acs.jpclett.4c02372 (Zugang: Geschlossen)