Descriptors and graphical construction forin silicodesign of efficient and selective single atom catalysts for the eNRR

Abstract

The electrochemical nitrogen reduction reaction (eNRR) offers the possibility of ammonia synthesis under mild conditions; however, it suffers from low yields, a competing hydrogen evolution reaction pathway, and hydrogen poisoning....

Engineering hydrophobic–aerophilic interfaces to boost N2 diffusion and reduction through functionalization of fluorine in second coordination spheres

“…To find the thermodynamic stability of F-CuPc, we performed molecular dynamics simulations at various temperatures (300 K, 500 K, 700 K, and 900 K). 41,42 Here, we did not observe any bond breaking or distortion of the structure (Fig. S44a–d†).…”

Boosting photo-assisted efficient electrochemical CO2 reduction reaction on transition metal single-atom catalysts supported on the C6N6 nanosheet

“…Furthermore, since the metal atoms are positively charged, they play a crucial role in suppressing the hydrogen evolution reaction (HER) by the coulombic interaction on the surface. SACs have been widely studied in various catalytic reactions such as oxygen evolution reaction (OER), 13 oxygen reduction reaction (ORR), 14 hydrogen evolution reaction (HER), 15 nitrogen reduction reaction (NRR), [16][17][18] etc. Many theoretical and experimental studies have shown that SACs could deliver good performance towards CO 2 RR also.…”

Controlling the Metal–Ligand Coordination Environment of Manganese Phthalocyanine in 1D–2D Heterostructure for Enhancing Nitrate Reduction to Ammonia

“…To identify the activity (overpotential and selectivity) and reaction mechanism for the nitrate reduction reaction using a computational approach, the plot of the complete free energy profile is an effective analysis. 15 We have computed the full free energy profile for both systems MnPc and MnPc/RGO at zero applied voltage (U = 0) and depicted in Figure 6a. From the thermodynamic steps, it can be observed that the overpotential for NO 3 RR on MnPc (0.66 eV) is greater than for NO 3 RR on MnPc/RGO (0.62 eV).…”

“…This industrial process consumes 1–2% of the global energy supply and contributes about ∼1% of the carbon dioxide (CO 2 ) gas emissions because of its huge annual production and energy-intensive operations. , Due to the high energy consumption and significant greenhouse gas emissions of the Haber–Bosch process, scientists are in constant search for cost-effective and environment-friendly alternatives. Nowadays, the electrochemical nitrogen reduction reaction (ENRR) has received much attention for NH 3 production due to its low energy requirements and zero pollution. − Nitrogen molecules have poor solubility in water; as a result, they show weakened adsorption on the catalyst surface, which inevitably causes low ENRR performance . Apart from that, N 2 has a high bond dissociation energy (941 kJ mol –1 for a NN bond). , As an alternative to N 2 , the nitrate ion (NO 3 – ) is a promising alternative for electrochemical ammonia synthesis because of its high solubility in an aqueous medium and the relatively low dissociation energy of the NO bond (204 kJ mol –1 ), ∼4.6-fold smaller than the NN bond. ,, Furthermore, with the widespread use of fertilizers and pesticides, nitrates are the primary water pollutants in the world.…”