Related Experiment Video
Updated: Sep 4, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Theoretical insights into the electroreduction of nitrate to ammonia on graphene-based single-atom catalysts
Yuanyuan Wang1,2, Donghai Wu1,2,3, Peng Lv1,2
1Key Laboratory for Special Functional Materials of Ministry of Education, and School of Materials Science and Engineering, Henan University, Kaifeng 475004, China. madw@henu.edu.cn.
Abstract:
Electrocatalytic reduction of harmful nitrate (NO3-) to valuable ammonia (eNO3RR) is critical and attractive for both environmental remediation and energy transformation. A single atom catalyst (SAC) based on graphene represents one of the most promising eNO3RR catalysts. However, the underlying catalytic mechanism and the intrinsic factors dictating the catalytic activity trend remain unclear. Herein, using first-principles calculations, eNO3RR on TMN3 and TMN4 (TM = Ti-Ni) doped graphene was thoroughly investigated. Our results reveal that FeN4 doped graphene exhibits excellent eNO3RR performance with a low limiting potential of -0.38 V, agreeing with the experimental finding, which can be ascribed to the effective adsorption and activation of NO3-via the charge "acceptance-donation" mechanism and its moderate binding due to the occupation of the d-p antibonding orbital. In particular, we found that eNO3RR activities are well correlated with the intrinsic properties of TM centers and their local environments. With the established activity descriptor, several other graphene-based SACs were efficiently screened out with excellent eNO3RR performance. Our studies could not only provide an atomic insight into the catalytic mechanism and activity origin of eNO3RR on graphene-based SACs, but also open an avenue for the rational design of SACs for eNO3RR towards ammonia by regulating the metal center and its local coordination environment.
More Related Videos
08:40Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
11:18Manufacturing of a Nafion-coated, Reduced Graphene Oxide/Polyaniline Chemiresistive Sensor to Monitor pH in Real-time During Microbial Fermentation
Published on: January 7, 2019
Related Concept Videos
Preparation of Amines: Reduction of Oximes and Nitro Compounds
Though catalytic hydrogenation can reduce nitrobenzenes, the reduction is nonselective in the presence of other functional groups. For instance, if nitrobenzene contains an aldehyde group,...
Preparation of Amines: Reduction of Amides and Nitriles
Amides can be reduced to primary, secondary, and tertiary amines using catalytic hydrogenation, active metals like Fe,...
Electrophilic Aromatic Substitution: Nitration of Benzene
Nitriles to Amines: LiAlH4 Reduction
As shown below, the mechanism involves three steps. Firstly, the hydride ion acting as a nucleophile attacks the nitrile carbon to form an anion. In the second step, a second equivalent of the hydride ion attacks the anion to...
Inorganic Nitrogen Assimilation
Preparation of Amines: Reductive Amination of Aldehydes and Ketones