{"title":"Water-assisted absorption of CO2 by 3-amino-1-propanol: a mechanistic insight†","authors":"Shivam Rawat and C. N. Ramachandran","doi":"10.1039/D4CP02207F","DOIUrl":null,"url":null,"abstract":"<p >The mechanism of the proton transfer in the reaction between CO<small><sub>2</sub></small> and 3-amino-1-propanol with and without water molecules is investigated quantum-mechanically. Studies revealed that water molecules and the hydroxy group of 3-amino-1-propanol explicitly participate in the proton transfer, forming carbamic acid. It is found that water has a high impact on the energetics of CO<small><sub>2</sub></small> absorption by reducing the barrier for proton transfer. Apart from the water molecules, the hydroxy group of alkanolamine significantly affects the energetics of the reaction. Five cases involving two, three, and four protons are discussed, and it is found that the proton transfer occurs in a concerted manner that depends on the initial configuration of the reaction complex. The present study unequivocally confirms the role of water molecules in the CO<small><sub>2</sub></small> capturing <em>via</em> amine-based solvents.</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp02207f","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The mechanism of the proton transfer in the reaction between CO2 and 3-amino-1-propanol with and without water molecules is investigated quantum-mechanically. Studies revealed that water molecules and the hydroxy group of 3-amino-1-propanol explicitly participate in the proton transfer, forming carbamic acid. It is found that water has a high impact on the energetics of CO2 absorption by reducing the barrier for proton transfer. Apart from the water molecules, the hydroxy group of alkanolamine significantly affects the energetics of the reaction. Five cases involving two, three, and four protons are discussed, and it is found that the proton transfer occurs in a concerted manner that depends on the initial configuration of the reaction complex. The present study unequivocally confirms the role of water molecules in the CO2 capturing via amine-based solvents.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.