Theoretical investigation of Cu single atom catalyst for oxygen reduction reaction in the alkaline medium

Chlor-alkali is one of the most important electrochemical processes in the world, which produces chlorine and sodium hydroxide from brine water by electrolysis. Many attempts have been made to reduce the voltage and energy consumption of the cell by using oxygen depolarized cathodes (ODCs) instead of hydrogen cathodes.It is important to note that oxygen reduction reaction (ORR) plays an important role in various energy conversion and storage systems, including fuel cells, zinc-air batteries, and advanced membrane chlor-alkali cells (ACAs). Platinum and its alloys are used as electrocatalysts in commercial applications but these catalysts are expensive. It will be challenging to achieve industrial applications of ACA without a substitute for precious metal electrocatalysts.It is important for such alternatives to be efficient, active, low-cost, and stable for cathodic reactions [۱]. Developing highly efficient electrocatalysts based on rich earth elements is crucial. Recent studies have shown that TM-N/C has a large specific surface area, a tunable pore structure, and a rich nitrogen content[۲].The conductivity of Cu is just ۶% lower than that of Ag, and it shows good electrocatalytic activity. However, limited research has been conducted on it. [۳]. In this study, the density functional theory (DFT) of Cu-doped nitrogen-doped carbon in an alkaline medium is investigated for ORR (Fig.۱).In Fig.۲, the free-energy diagram shows that copper-based catalysts have higher activity than platinum-based catalysts. According to the Density of States calculation (DOS) in Fig.۳, Cu single- atom catalysts can facilitate the transfer of charges between the active center and the reactant, making them a promising alternative to ORR.

کلیدواژه ها:

Cu single atom catalyst ، Oxygen reduction reaction ، DFT ، Chlor-alkali ، Alkaline medium