Anchoring Mo on C9N4 monolayers as an efficient single atom catalyst for nitrogen fixation

Two-dimensional metal–organic frameworks as efficient electrocatalysts for bifunctional oxygen evolution/reduction reactions

“…In this case, the activity trend of catalysts can be well described using a contour map. 11,49,56 As shown in Fig. 4c, the four regions separated by dashed lines represent the free energy changes of the four elementary steps of the OER.…”

“…10 More importantly, as two reciprocal oxygen-related reactions, a catalyst that exhibits superior ORR activity may have poor catalytic performance for the OER, and vice versa. 11 Due to the different working conditions of the two separate unifunctional catalysts, the performance of the bifunctional catalysts for overall water splitting is always better than that of the ensemble of the two unifunctional catalysts, and besides, the bifunctional catalysts can make the rechargeable metal-air battery devices much simpler. 12,13 Therefore, designing stable, low cost and highefficiency bifunctional catalysts for both the ORR and OER is the key to realizing the large-scale application of the electrocatalytic water cycle and rechargeable metal-air batteries and meanwhile solving the environmental pollution problem.…”

Os1B11N12/C2N as an Efficient Electrocatalyst for Nitrogen Reduction Reaction

“…The corresponding adsorption Δ G of H 2 O and H + species are −0.50 and −0.64 eV, respectively, which are more positive than the Δ G (−0.80 eV), indicating an adsorption preference for N 2 adsorption. According to previous reports, the U L of NRR [ U L (NRR)] of transition metal‐based catalysts are around −0.4 to −0.8 V for NRR [14,28,32,34,38,68–79] . Figure 4 shows the U L (NRR) and U L of HER [ U L (HER)] on various catalysts where the red symbols represent the electrocatalysts selective for HER, while blue ones are more favorable for NRR.…”

“…According to previous reports, the U L of NRR [U L (NRR)] of transition metal-based catalysts are around À 0.4 to À 0.8 V for NRR. [14,28,32,34,38,[68][69][70][71][72][73][74][75][76][77][78][79] Figure 4 shows the U L (NRR) and U L of HER [U L (HER)] on various catalysts where the red symbols represent the electrocatalysts selective for HER, while blue ones are more favorable for NRR. Particularly, the U L (NRR) on Os 1 B 11 N 12 /C 2 N is lower than that of previous reports.…”

Anchoring boron on a covalent organic framework as an efficient single atom metal-free photo-electrocatalyst for nitrogen fixation: a first-principles analysis

“…S2 (ESI †), small temperature and energy fluctuations are observed and there is no structural distortion noticed, even at a high temperature of 500 K. This result and the high binding energy value indicate that the structure is quite stable and highly feasible for the experimental synthesis of our designed B@Tp-bpy-COF. 24 3.2. Photocatalytic activity of the B-doped Tp-bpy-COF for the NRR Now, we will investigate the optical properties of the system.…”