A theoretical roadmap for the best oxygen reduction activity in two-dimensional transition metal tellurides.

ABSTRACT: Developing highly active and cost-effective electrocatalysts to replace Pt-based catalysts for the sluggish oxygen reduction reaction (ORR) is a major challenge in the commercialization of fuel cells. Although two-dimensional (2D) transition-metal tellurides have recently been proposed as alternative low-cost ORR catalysts, a fundamental study on the origin of the activity is required to further optimize their composition and performance. Herein, we investigated the electronic properties and ORR catalytic performances of a series of exfoliable 2D transition-metal tellurides to uncover the underlying mechanisms by means of density functional theory simulations. Our in-depth analysis shows that the activation of the ORR mainly depends on the partially filled p _z state of ac

SUBMITTER: Yang X 

PROVIDER: S-EPMC9517060 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature