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Inexpensive carbon-based catalyst for carbon neutrality

November 18, 2021
Pohang University of Science & Technology (POSTECH)
Researchers develop a catalyst screening system for carbon dioxide conversion. Computer simulation evaluates and screens catalysts to enable efficient designs.

Carbon neutrality -- which refers to the state of net-zero carbon dioxide emissions -- is a goal coveted not only by Korea but also around the world. Electrochemical carbon dioxide conversion technology, which removes carbon dioxide (CO2) without environmental pollution and even converts it into a useful resource, is garnering attention. However, it is still time-consuming and costly to develop catalysts for electrochemical conversion of carbon dioxide.

To this, a POSTECH research led by Professor Jeong Woo Han, Byoung Joon Park, Dr. Ying Wang, and Yechan Lee of the Department of Chemical Engineering has recently developed a catalyst screening system for electrochemical carbon dioxide reduction reaction using the first-principles calculations.

First-principles calculations refers to a systematic process that evaluates and selects metal-nitrogen-doped carbon (M-N-C) catalysts through computer simulation, and screening refers to the method for locating an optimal sample by analyzing a myriad of samples.

Professor Han's research team applied the density functional theory to the development of a catalyst screening system to calculate the selectivity, activity, and structural stability of the catalyst. Based on these results, iron (Fe), cobalt (Co), and nickel (Ni) were synthesized as actual catalysts among 23 metal-nitrogen-carbon catalysts. Metal-nitrogen-carbon (M-N-C) catalysts have the advantage of improving production efficiency by replacing expensive metals such as gold and silver.

As a result of the study, the researchers were able to dramatically reduce the cost and time required for developing electrochemical carbon dioxide reduction by introducing the catalyst screening system. It also allows to successfully predict the changes in activity and selectivity depending on the electrochemical potential of the catalyst.

"Using this catalyst screening system based on the first-principles calculations, it is possible to efficiently design a catalyst by reducing the costly and time-consuming experimental process," explained Professor Jeong Woo Han who led the study. "This system is applicable in catalyst research of various energy fields, including carbon dioxide conversion, which can greatly contribute to solving energy problems."

The findings from this research were recently published as a cover paper of Small, a world-renowned journal in the field of nanotechnology. The study was conducted with the support from the Creative Materials Discovery Program, Hydrogen Energy Innovation Technology Development program of the National Research Foundation' of Korea and POSCO Green Science Program.

Story Source:

Materials provided by Pohang University of Science & Technology (POSTECH). Note: Content may be edited for style and length.

Journal Reference:

  1. Byoung Joon Park, Ying Wang, Yechan Lee, Kyung‐Jong Noh, Ara Cho, Myeong Gon Jang, Rui Huang, Kug‐Seung Lee, Jeong Woo Han. Effective Screening Route for Highly Active and Selective Metal−Nitrogen‐Doped Carbon Catalysts in CO2 Electrochemical Reduction. Small, 2021; 17 (42): 2103705 DOI: 10.1002/smll.202103705

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Pohang University of Science & Technology (POSTECH). "Inexpensive carbon-based catalyst for carbon neutrality." ScienceDaily. ScienceDaily, 18 November 2021. <>.
Pohang University of Science & Technology (POSTECH). (2021, November 18). Inexpensive carbon-based catalyst for carbon neutrality. ScienceDaily. Retrieved December 4, 2023 from
Pohang University of Science & Technology (POSTECH). "Inexpensive carbon-based catalyst for carbon neutrality." ScienceDaily. (accessed December 4, 2023).

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