Lee, Chan Woo Kim, Chanyeon Min, Byoung Koun 2024-01-19T20:32:58Z 2024-01-19T20:32:58Z 2021-09-02 2019-03 2196-5404 https://pubs.kist.re.kr/handle/201004/120266 Electrochemical conversion of CO2 and water to valuable chemicals and fuels is one of the promising alternatives to replace fossil fuel-based processes in realizing a carbon-neutral cycle. For practical application of such technologies, suppressing hydrogen evolution reaction and facilitating the activation of stable CO2 molecules still remain major challenges. Furthermore, high production selectivity toward high-value chemicals such as ethylene, ethanol, and even n-propanol is also not easy task to achieve. To settle these challenges, deeper understanding on underlying basis of reactions such as how intermediate binding affinities can be engineered at catalyst surfaces need to be discussed. In this review, we briefly outline recent strategies to modulate the binding energies of key intermediates for CO2 reduction reactions, based on theoretical insights from density functional theory calculation studies. In addition, important design principles of catalysts and electrolytes are also provided, which would contribute to the development of highly active catalysts for CO2 electroreduction. English Springer | Korea Nano Technology Research Society Theoretical insights into selective electrochemical conversion of carbon dioxide Article 10.1186/s40580-019-0177-2 1 Nano Convergence, v.6 Nano Convergence 6 Y scie scopus ART002584488 000461046600001 2-s2.0-85072086497 Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Science & Technology - Other Topics Materials Science Physics Review CO2 ELECTRO-REDUCTION SUBSURFACE OXYGEN OXIDATION-STATE FORMIC-ACID ELECTROREDUCTION CATALYST MORPHOLOGY STABILITY MONOXIDE Electrocatalysis CO2 reduction Intermediate binding energy Theoretical calculation