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)...

Boosting the hydrogen evolution reaction on NiTe monolayers via defect engineering: a computational study

“…Notably, ordered, rich and highly exposed active sites make 2D materials suitable for promising applications in electrocatalysis. 35,36 In addition, it is easier to reveal the origin of activity and the involved reaction mechanism on 2D catalysts. 37,38 On the other hand, defect engineering can effectively regulate the coordination environment and chemical properties of electrocatalysts, which normally help tune catalytic activity in electrocatalysis.…”