Advances in Electrocatalytic N2 Reduction—Strategies to Tackle the Selectivity Challenge

TL;DR: This review provides a comprehensive account of theoretical and experimental studies on electrochemical nitrogen fixation with a focus on the low selectivity for reduction of N2 to ammonia versus protons to H2.

TL;DR: By means of large-scale density functional theory (DFT) computations, a descriptor-based design principle is reported to explore the large composition space of two-dimensional (2D) bi-atom catalysts (BACs) and identify three homonuclear and 28 heteronuclear BACs which could break the metal-based activity benchmark towards efficient NRR.

TL;DR: This tutorial review summarizes the present status and challenges in the study of ambient electrocatalytic nitrogen reduction, followed by a thorough discussion of various experimental parameters, and recommends a series of protocols and best practices for experiments.

TL;DR: This tutorial review gives an overview of the different catalytic systems, highlight the recent breakthroughs, pinpoint common grounds and discuss the bottlenecks and challenges in catalytic reduction of dinitrogen.

TL;DR: Density functional theory calculations were used in combination with the computational standard hydrogen electrode to calculate the free energy profile for the reduction of N(2) admolecules and N adatoms on several close-packed and stepped transition metal surfaces in contact with an acidic electrolyte.

TL;DR: In this paper, the authors explored the catalytic reduction of dinitrogen by molybdenum complexes that contain the [HIPTN3N]3- ligand.

TL;DR: The possibility of using ammonia as a hydrogen carrier is discussed in this paper, where it has the advantages of a high hydrogen density, a well-developed technology for synthesis and distribution, and easy catalytic decomposition.