Metals doped carbon nanotubes and carbon nanocages (Co2-CNT(8, 0) and Sc2-C78) as catalysts of ORR in fuel cells

Zhongyang Liu; Cunhong Li; Reza Marzavi

doi:10.1016/j.jmgm.2022.108212

Metals doped carbon nanotubes and carbon nanocages (Co₂-CNT(8, 0) and Sc₂-C₇₈) as catalysts of ORR in fuel cells

J Mol Graph Model. 2022 Sep:115:108212. doi: 10.1016/j.jmgm.2022.108212. Epub 2022 May 9.

Authors

Zhongyang Liu¹, Cunhong Li², Reza Marzavi³

Affiliations

¹ College of Chemical Industry and Environment Engineering, Jiaozuo University, Jiaozuo, Henan, 454000, China. Electronic address: liujzu1@163.com.
² College of Chemical Industry and Environment Engineering, Jiaozuo University, Jiaozuo, Henan, 454000, China.
³ Faculty of Science, Islamic Azad University, Iran. Electronic address: r.marazavi2930@yahoo.com.

PMID: 35569304
DOI: 10.1016/j.jmgm.2022.108212

Abstract

The nano structures (CNT(8, 0) and C₇₈) are doped with two Co and Sc metals in order to obtain the suitable catalysts to process the ORR. The effects of different solvents on ORR on Co-C-C-Co-CNT(8, 0) and Sc-C₇₈ are examined in benzene, methanol and water by polarizable continuum model. The ORR on Co-C-C-Co-CNT(8, 0) and Sc-C-C-Sc-C₇₈ are processed by two paths as follow: *OOH-Co-C-C-Co-CNT(8, 0) → *OH-Co-C-C-Co-CNT(8, 0)-*OH → *OH-Co-C-C-Co-CNT(8, 0)→ *Co-C-C-Co-CNT(8, 0) reactions and *OOH-Co-C-C-Co-CNT(8, 0) → *OH-Co-C-C-Co-CNT(8, 0)-*OH → *OH-Co-C-C-Co-CNT(8, 0)→ *Co-C-C-Co-CNT(8, 0) reactions. Results shown that the Co-C-C-Co-CNT(8, 0) has higher potential than Sc-C-C-Sc-C₇₈ for ORR in benzene, methanol and water. Over potential on Co-C-C-Co-CNT(8, 0) and Sc-C-C-Sc-C₇₈ are lower than various metals based nano catalysts.

Keywords: Carbon; Computational; Fuel cell; Mechanism; ORR.