P-block germanenes as a promising electrocatalysts for the oxygen reduction reaction.

Abstract

The oxygen reduction reaction (ORR), a pivotal process in hydrogen fuel cells crucial for enhancing fuel cell performance through suitable catalysts, remains a challenging aspect of development. This study explores the catalytic potential of germanene on Al (111), taking advantage of the successful preparation of stable reconstructed germanene layers on Al (111) and the excellent catalytic performance exhibited by germanium-based nanomaterials. Through first-principles calculations, we demonstrate that the O2molecule can be effectively activated on both freestanding and supported germanene nanosheets, featuring kinetic barriers of 0.40 and 0.04eV, respectively. The presence of the Al substrate not only significantly enhances the stability of the reconstructed germanene but also preserves its exceptional ORR catalytic performance. These theoretical findings offer crucial insights into the substrate-mediated modulation of germanene stability and catalytic efficiency, paving the way for the design of stable and efficient ORR catalysts for future applications.