Work

Atomically Dispersed Transition Metals on Holey Graphyne as an Efficient Electrocatalyst for Nitrogen Reduction Reactions

Year: 2025

Type: article

Abstract: The electrochemical nitrogen reduction reactions (NRR) offer a sustainable alternative to the energy‐intensive Haber–Bosch process ammonia synthesis at ambient conditions. In this study, we employ the first‐principles density functional theory (DFT) calculations to systematically investigate 3 d transition metal‐decorated holey graphyne (TM@hGY, TM = Sc‐Zn) as single‐atom electrocatalysts for NRR. Sc, Ti, V, Cr, and Fe exhibit robust thermodynamic and thermal stability on the hGY substrate among the screened candidate materials. Mechanistic analysis of the NRR pathway reveals that Cr@hGY and Fe@hGY achieve favorable limiting potentials of −0.34 and −0.49 V, respectively, suggesting high catalytic activity. However, Fe@hGY suffers from poor selectivity due to dominant hydrogen evolution reaction activity. Consequently, only Cr@hGY demonstrates high NRR activity, making it the most promising and selective catalyst among the investigated TM@hGY systems for efficient electrochemical ammonia synthesis under ambient conditions. This work provides valuable theoretical insight into the rational design of low‐cost, high‐performance single‐atom catalysts based on 2D carbon frameworks for sustainable ammonia production.

Source: Advanced Energy and Sustainability Research

DOI: 10.1002/aesr.202500298

Authors: Mihir Ranjan Sahoo, Bilal Aladerah, Avijeet Ray, Nirpendra Singh

Institutions: Graz University of Technology, Khalifa University of Science and Technology, University of Modena and Reggio Emilia

Language: English

Topic: Ammonia Synthesis and Nitrogen Reduction

Subfield: Catalysis

Field: Chemical Engineering

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: gold

Estimated APC paid: $3,910