First principle investigation of W/P3C sheet as an efficient single atom electrocatalyst for N2 and NO electrochemical reaction with suppressed hydrogen evolution

Metallated Graphynes as Efficient Single-Atom Electrocatalysts for Nitric Oxide Reduction to Ammonia

“…Based on the above-mentioned considerations, it is easy to understand that the direct electrochemical NO reduction reaction (NORR) to NH 3 has been receiving increasing attention, which has double advantages in NO removal and value-added NH 3 synthesis. − Fortunately, NO is a polar molecule with weaker bonding energy than that of N 2 (607 kJ/mol for NO and 941 kJ/mol for NN at 298 K), which shows great superiority in NH 3 electrosynthesis. − Despite this, challenges still exist in achieving high-performance NH 3 synthesis by using NO as the nitrogen source instead of N 2 , especially the lack of high-efficiency and durable electrocatalysts due to the specificity of catalysts. , To the best of our knowledge, electrochemical NO-to-NH 3 conversion (NO + 5H + + 5e – → NH 3 + H 2 O) undergoes multiple complicated proton-coupled electron-transfer (PCET) steps involving various kinds of intermediates. , Considered the nonequivalence between N and O atoms of NO, the diversity of NO adsorption configurations (i.e., N-end, NO-side, and O-end patterns) and the selectivity of hydrogenation sequences will increase the difficulty in searching suitable catalysts. − Existing high-throughput screening approaches provide a high-efficiency and economical platform but are still limited and not suitable for all systems. − Thus, designing and developing efficient catalysts for the NORR to valuable NH 3 remain as an open challenge and require further exploration.…”

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

“…According to Figures a and S4, all reaction steps to produce NH 3 on TM@MoS 2 (TM = Cr, Sc, Ti, Y, Zr, Nb, and Hf) are downhill. Therefore, their U L are 0 V, lower than those of most of the reported catalysts ,,,− ,,,− (Table S1). Over the TM@MoS 2 catalysts (TM = Ni, Mn, Fe, Co, and Rh; Figures b and S5), the only uphill step is the hydrogenation of *NO to *NHO, which naturally is their potential-determining step (PDS).…”

“…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.…”

Hydrophobic Nanoporous Silver with ZIF Encapsulation for Nitrogen Reduction Electrocatalysis

“…With the reduction in fossil fuels, and the focus on increased greenhouse gas emissions, more sustainable and economical methods of ammonia production are needed to support the growing demand [ 8 ]. The electrochemical nitrogen reduction reaction (ENRR) under environmental conditions offers a promising alternative to the highly polluting Haber–Bosch process [ 9 , 10 , 11 ]. The electrochemical synthesis of ammonia has proposed an electrically driven nitrogen immobilization reaction based on a heterogeneous catalytic process, which not only decreases the high pressure and heat requirements, but also reduces the energy consumption [ 12 , 13 ].…”