Work

Boosting the Performance of Electrocatalytic NO Reduction to NH3 by Decorating WS2 with Single Transition Metal Atoms: A DFT Study

Year: 2025

Type: article

Abstract: Ammonia (NH3) is a crucial feedstock in chemical manufacturing. The electrocatalytic NO reduction reaction (eNORR) to NH3 represents a promising alternative method for the green production of NH3 and for environmental management. This study presents a comprehensive investigation of eNORR properties of single transition metal atoms deposited on WS2 nanosheets (TM@WS2). Our results indicate that 19 single TM atoms exhibit strong thermal stability. Among these, five specific TM@WS2 catalysts—Ti, Mn, Co, Zr, and Hf—demonstrate remarkable eNORR activity, with limiting potentials of 0, −0.19, −0.26, 0, and −0.15 V, respectively. These catalysts effectively suppress the formation of byproducts (N2O/N2) and the hydrogen evolution reaction (HER), thereby ensuring high NH3 selectivity. Our theoretical study confirms that TM@WS2 catalysts are highly promising for achieving high activity, selectivity, and stability in eNORR, providing valuable insights for future experimental investigations into efficient NH3 production.

Source: Materials

DOI: 10.3390/ma18102341

Authors: Mamutjan Tursun, Ayxamgul Abduryim, Chao Wu

Institutions: Kashi University, Xi'an Jiaotong University

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: $3,137