Mechanistic Study of CO₂ Absorption in Alkanolamine Solutions Based on Density Functional Theory

Among the various CO₂ capture technologies, chemical absorption is currently one of the most widely applied methods in industrial practice. In this study, density functional theory was employed to investigate the reaction mechanisms of CO₂ absorption by typical alkanolamine sol...

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Detalhes bibliográficos

Principais autores:	Xinyu Wang, Xiangming Zhao, Hao Wan, Fengqiang Miao, Dongdong Ren, Jianxiang Guo, Siyi Luo, Feng Xu
Formato:	Artigo
Idioma:	Inglês
Publicado em:	MDPI AG 2026-05-01
Colecção:	ChemEngineering
Assuntos:	density functional theory alkanolamine solutions CO<sub>2</sub> capture Gibbs free energy molecular simulations
Acesso em linha:	https://www.mdpi.com/2305-7084/10/6/69
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