Study on molecular mechanism of CO2 absorption reaction by amine-based basic solutions at the gas-liquid interface

2017 Fiscal Year Final Research Report

• Project/Area Number: 26420773
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Properties in chemical engineering process/Transfer operation/Unit operation
• Research Institution: Research Institute of Innovative Technology for the Earth
• Principal Investigator: Yamada Hidetaka 公益財団法人地球環境産業技術研究機構, その他部局等, 主任研究員 (60446408)
• Co-Investigator(Renkei-kenkyūsha): ENAMI SHINICHI 国立研究開発法人国立環境研究所, 環境計測研究センター, 主任研究員 (00589385)
• Research Collaborator: HOSHINA TAKAAKI 日本大学 ; NAGUMO RYO 名古屋工業大学 ; MACHIDA HIROSHI 名古屋大学 ; YAMAGUCHI TORU 山口大学
• Project Period (FY): 2014-04-01 – 2018-03-31
• Keywords: アミン / イオン液体 / 遷移状態理論 / 絶対反応速度論 / 二酸化炭素 / 反応解析 / 比誘電率 / 分子動力学法

Outline of Final Research Achievements

Amines are the most widely utilized chemicals for post-combustion CO2 capture, because the reversible reactions between amines and CO2 through their moderate interaction allow effective “catch and release.” We compared aqueous amine solutions and amine-functionalized ionic liquids by investigating their dielectric constants and performing an intrinsic reaction coordinate analysis for the CO2 absorption process. Quantum mechanical calculations revealed contrasting dependencies of C-N bond formation on the dielectric constant in those solutions. Amines react with CO2 on an energy surface that is significantly affected by the dielectric constant in conventional aqueous amine solutions, whereas amine-functionalized anions and CO2 form stable C-N bonds with a comparatively lower activation energy regardless of the dielectric constant.

Free Research Field

物理化学