Inexpensive carbon-based catalyst for carbon neutrality

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.