Highly Durable and Selective Fe- and Mo-Based Atomically Dispersed Electrocatalysts for Nitrate Reduction to Ammonia via Distinct and Synergized NO2– Pathways

TL;DR: Unveiling cutting-edge developments in electrocatalytic nitrate-to-ammonia conversion summarizes the latest research on converting nitrate into ammonia through electrochemical processes. It covers various aspects of the field, including catalysts, reaction systems, mechanisms, and detection methods. The review aims to provide a comprehensive analysis of the eNitRR field and guide design and development of large-scale sustainable nitrate reduction electrocatalysts.

TL;DR: Researchers develop an iron single-atom catalyst with nitrogen and phosphorus on hollow carbon, breaking local charge symmetry to enhance nitrate reduction to ammonia with 90.3% Faradaic efficiency and 17980 μg h-1 mgcat-1 yield rate.

TL;DR: Ammonia (NH3) is an essential raw material in the production of fertilizers and a promising carbon-free energy carrier, as well as still depends on the energy and capital-intensive Haber-Bosch process as mentioned in this paper .

TL;DR: In this article , a review of electrochemical nitrate reduction reaction (e-NO3RR) for the purpose is comprehensively investigated to give a full understanding of its development and mechanism and provide guidance for future directions.

TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.

TL;DR: In this paper, the authors present an ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local density approximation.

TL;DR: The simulation allows us to study in detail the changes in the structure-property relationship through the metal-semiconductor transition, and a detailed analysis of the local structural properties and their changes induced by an annealing process is reported.

TL;DR: In this article, the tetrahedron method was used for Brillouin-zone integrations and a translational grid of k points and tetrahedral elements was proposed to obtain results for insulators identical to those obtained with special-point methods with the same number of points.