Nitric oxide reduction reaction for efficient ammonia synthesis on topological nodal-line semimetal Cu₂Si monolayer

Abstract

It is imperative to remove NO from exhausted gas, and electrochemical NH3 synthesis via N2 reduction still suffers from the low activity and low selectivity. It is of interest that...

Single Transition Metal Atoms Anchored on Defective MoS2 Monolayers for the Electrocatalytic Reduction of Nitric Oxide into Ammonia and Hydroxylamine

“…It is worth noting that the crystal orbital Hamilton population (COHP) and the integrated COHP (ICOHP) have been shown to be effective and sensitive indicators that can characterize the degree of NO activation. , For the Co@MoS 2 (Figure d), Y@MoS 2 , and Hf@MoS 2 (Figure S3a,b) catalysts, after the NO adsorption, the COHP of *NO has more antibonding states than that of the free NO molecule. Furthermore, the corresponding ICOHP values of the adsorbed *NO (N–O) over these three catalysts are −18.31, −18.79, and −18.59, which are less negative than that of free NO (ICOHP = −19.31).…”

“…It is worth noting that the crystal orbital Hamilton population (COHP) and the integrated COHP (ICOHP) have been shown to be effective and sensitive indicators that can characterize the degree of NO activation. 36,44 For the Co@ The limiting potential (U L ) is the best activity descriptor for electrocatalysts, which is the required applied potential to make every elementary step exergonic (ΔG < 0). 42,53 Let us first discuss U L of those catalysts that favor NH 3 .…”

“…The final products of eNORR are NH 3 , hydroxylamine (NH 2 OH), and nitrous oxide (N 2 O) or N 2 . − Among these products, in addition to NH 3 , NH 2 OH is also a very useful compound, involved in the production of caprolactam, a base chemical for the nylon industry. , Furthermore, NH 2 OH is a potential H 2 carrier in the renewable energy field . To date, pure transition metals (TMs) ,− ,− including noble metals, ,,− alloys, , metal oxides, − single-atom catalysts (SACs), − and others − have been tested for eNORR both experimentally and theoretically. Most of these studies focus on NH 3 , neglecting NH 2 OH.…”

Quantum Catalytic Performance for the Hydrogen Evolution Reaction and the Ethanol Oxidation Reaction in Topological Edge States of SrPd and BaPd Semimetal Monolayers: A Theoretical Study

“…Quantum catalysis theory is a novel catalyst design theory developed in the last decade, − which has been validated by several comparisons of theorical − and experimental results. − Chen et al proposed for the first time that the surface states of a topological insulator can diffuse to surface-supported Au clusters to promote CO oxidation . Later, it was found that a few classified topological semimetallic materials can also be used as catalysts for certain reactions, such as the Weyl semimetals (WSMs) NbAs and TaAs for simple molecule activation reactions and the topological nodal line semimetals (TNLSMs) ZrSiS and ZrSiSe for the HER .…”

Theoretical Evaluation of Highly Efficient Nitrate Reduction to Ammonia on InBi

“…Nitrate (NO 3 – ) is one of the main pollutants in wastewater, and it usually arises from the excess use of fertilizers or from smelting and pharmaceutical processes. , The increasing contamination of nitrate can lead to water acidification and lower concentration of dissolved oxygen, thus reducing the amount of aquatic organisms as well as increasing the level of toxicity which can induce cancer. − On the other hand, the strong oxidizing property, low dissociation energy of the nitrogen–oxygen bond and the high solubility of NO x species , could favor the production of value-added ammonia under electrochemical conditions. − The electrochemical NRA route involves the transfer of nine protons and eight electrons in different pathways, , which can be described as follows: normalN O 3 − + 9 normalH + + 8 normale − → normalN normalH 3 + 3 normalH 2 normalO …”