Activation of CO2 by ionic liquid EMIM–BF4 in the electrochemical system: a theoretical study
文献情報
Yuanqing Wang, Makoto Hatakeyama, Koji Ogata, Masamitsu Wakabayashi, Fangming Jin, Shinichiro Nakamura
The electrochemical reduction of CO2 to CO by an ionic liquid EMIM–BF4 is one of the most promising CO2 reduction processes proposed so far with its high Faradaic efficiency and low overpotential. However, the details of the reaction mechanism are still unknown due to the absence of fundamental understandings. In this study, the most probable and stable geometries of EMIM–BF4 and CO2 were calculated by quantum chemistry in combination with exhaustive search. A possible reaction pathway from CO2 to CO catalyzed by EMIM–BF4, including the most plausible intermediates and the corresponding transition states, was proposed. The role of EMIM–BF4 is explained as forming a complex of [EMIM–COOH]− with CO2 followed by decomposing to CO.
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掲載誌
Physical Chemistry Chemical Physics

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.













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