journal article·2026-05

Electronic structure–activity relationships in transition-metal-doped porphyrinic MOFs for electrocatalytic nitrogen reduction

Rong-Fa Hong, Chen-Wei Chan, Hui-Lung Chen, Hsin-Tsung Chen

Publisher page

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: Ammonia Synthesis and Nitrogen Reduction · Advanced Photocatalysis Techniques · Electrocatalysts for Energy Conversion

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (67)

Show source-provided references
1. Beyond fossil fuel–driven nitrogen transformations10.1126/science.aar6611 ↗
2. Design strategies for electrochemical nitrogen reduction to ammonia
3. Metal-free single atom catalyst for nitrogen fixation driven by visible light10.1021/jacs.8b07472 ↗
4. Mechanistic insights into nitrogen electroreduction on MoN and FeN surfaces: a DFT study
5. Selective electrocatalytic synthesis of ammonia from nitrogen and water by adopting an oxygen vacancy-rich CeO2 catalyst10.1002/anie.201801538 ↗
6. Trends in the exchange current for hydrogen evolution10.1149/1.1856988 ↗
7. Atomically dispersed Fe–N4 sites anchored on graphene as efficient electrocatalysts for ambient nitrogen reduction
8. Influencing factors on electrochemical nitrogen reduction reaction: challenges and future directions
9. Atomic Fe–N–C catalysts for efficient nitrogen reduction to ammonia at ambient conditions
10. Density functional theory study of transition metal single-atom catalysts for nitrogen reduction reaction
11. Theoretical insights into nitrogen reduction reaction over single-atom catalysts: Descriptor development and volcano relationship
12. Mechanistic understanding of nitrogen reduction reaction on Mo-based single-atom catalysts: a DFT investigation
13. Insights into N2 activation on M–N4 single-atom catalysts for ammonia synthesis
14. New insights into the long-range interaction mechanism of nitrogen reduction10.1016/j.jechem.2025.03.024 ↗
15. Machine learning-driven band alignment strategy for screening 1T-TMDs-based Z-scheme heterostructures toward efficient photocatalytic water splitting
16. Ultrafast carrier recombination in a BC6N/SnXY Z-scheme heterostructure for water splitting: insights from ground- and excited-state carrier dynamics10.1039/D4TA02440K ↗
17. Unveiling the Ni–S synergy in 3D porous carbon-supported NiS nanoparticles for enhanced oxygen evolution10.1016/j.ijhydene.2025.150500 ↗
18. Construction of novel PG/GeP2and PG/SiP2vdW heterostructures for high-efficiency photocatalytic water splitting10.1016/j.apsusc.2022.155106 ↗
19. Assembly of an actinide-uranium single atom catalyst on defective MXenes for efficient NO electroreduction10.1039/D5TA01121C ↗
20. Design of single-atom catalysts on S-functionalized Mxenes for enhanced activity and selectivity in N2electroreduction10.1016/j.apcata.2022.118886 ↗
21. Transition‐metal‐atom‐pairs deposited on g‐CN monolayer for nitrogen reduction reaction: Density functional theory calculations10.1016/S1872-2067(20)63745-7 ↗
22. Multi-level descriptor construction for screening eligible single-atom-embedded ternary B3C2P3monolayers as nitrogen fixation catalysts10.1021/acs.jpcc.2c02876 ↗
23. Efficient nitrogen fixation over single Mo atoms supported on N-doped graphene
24. Electronic structure tuning of porphyrin-based metal–organic frameworks for enhanced nitrogen fixation
25. Theoretical study on the mechanism of electrocatalytic nitrogen reduction on transition metal-doped porphyrin-like structures
26. Electronic descriptors for N2 activation on transition metal surfaces and single-atom catalysts
27. Electrochemical reduction of cyanide on conjugated copper-organic framework Cu3(HHTP)2monolayer: a dispersion-corrected DFT investigation10.1016/j.ijhydene.2024.04.265 ↗
28. Enhancing Biosorbent Stability, Performance Efficiency, and Cost-effectiveness: a Ternary magnetic Composite for Sequestration of Multiple toxic Metals from Water10.1021/acs.langmuir.5c01248 ↗
29. Unraveling electronic descriptors of TM–N4 catalysts for NRR: a DFT perspective
30. Theoretical exploration of nitrogen reduction on Mo–N4 anchored 2D frameworks: Mechanistic insights and design principles
31. Descriptor-based design of single-atom catalysts for nitrogen fixation
32. Rational design of porphyrinic MOFs for efficient nitrogen reduction reaction
33. Electrochemical reduction of CO2 to CO by a heterogeneous catalyst of Fe-porphyrin-based metal-organic framework10.1021/acsaem.8b00797 ↗
34. Oriented electron transmission in polyoxometalate-metalloporphyrin organic framework for highly selective electroreduction of CO210.1038/s41467-018-06938-z ↗
35. Charge redistribution dynamics in chalcogenide-stabilized cuprous electrocatalysts unleash ampere-scale partial current toward formate production10.1038/s41467-025-64472-1 ↗
36. Electrochemical CO2 reduction by heterogeneous catalysts of 2D metal-organic frameworks comprising metal-coordinated porphyrins10.1016/j.electacta.2024.145389 ↗
37. Catalytic reduction of dinitrogen to ammonia using molybdenum porphyrin complexes10.1039/D2FD00166G ↗
38. Regulating the coordination environment of single-atom catalysts anchored on thiophene linked porphyrin for an efficient nitrogen reduction reaction10.1021/acsami.3c00559 ↗
39. A simple descriptor for the nitrogen reduction reaction over single atom catalysts10.1039/D2MH01197B ↗
40. Selective nitrogen reduction to ammonia on iron porphyrin-based single-site metal–organic frameworks10.1039/D0TA08741F ↗
41. Single-atom catalysts templated by metal–organic frameworks for electrochemical nitrogen reduction10.1039/C9TA10206J ↗
42. DFT-machine learning understanding of synergistic effect of transition metal and its coordination environment in tetraethynylporphyrin-based COFs on nitrogen reduction
43. Synergistic effects of transition metals and coordination environments on nitrate reduction in tetraethynylporphyrin analyzed by machine learning and verified using first-principles calculations10.1021/acsestengg.5c00659 ↗
44. From molecules to solids with the DMol3 approach10.1063/1.1316015 ↗
45. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
46. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
47. Ab initio molecular orbital theory10.1021/ar50107a003 ↗
48. Hardness conserving semilocal pseudopotentials10.1103/PhysRevB.66.155125 ↗
49. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
50. The COSMO and COSMO-RS solvation models
51. Semiempirical GGA-type density functional constructed with a long-range dispersion correction10.1002/jcc.20495 ↗
52. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H–Pu10.1063/1.3382344 ↗
53. How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels10.1039/c0ee00071j ↗
54. Activity descriptors for CO2 electroreduction to methane on transition-metal catalysts10.1021/jz201461p ↗
55. Electrocatalytic CO2 reduction on metal-doped fullerenes: Mechanistic insights from DFT calculations
56. Electric-field controllable metal-free materials as efficient electrocatalysts for nitrogen fixation10.1021/acs.jpcc.1c06464 ↗
57. Single Nb or W atom-embedded BP monolayers as highly selective and stable electrocatalysts for nitrogen fixation with low-onset potentials10.1021/acsami.0c21429 ↗
58. Tailored transition-metal-anchored indium nitride single-atom catalysts for enhanced electrochemical nitrogen reduction10.1021/acsaem.5c00569 ↗
59. A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction10.1039/C1CP22271F ↗
60. Building up a picture of the electrocatalytic nitrogen reduction activity of transition metal single-atom catalysts10.1021/jacs.9b03811 ↗
61. Suppression of hydrogen evolution reaction in electrochemical N2 reduction using single-atom catalysts: a computational guideline10.1021/acscatal.8b00905 ↗
62. Surface electronic properties-driven electrocatalytic nitrogen reduction on metal-conjugated porphyrin 2D-MOFs10.1021/acsami.3c16406 ↗
63. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
64. First-row transition metal dichalcogenide catalysts for hydrogen evolution reaction10.1039/c3ee42413h ↗
65. Theoretical screening of single transition metal atoms embedded in MXene defects as superior electrocatalyst of nitrogen reduction reaction10.1002/smtd.201900337 ↗
66. Single-atom metal anchored penta-graphene for highly efficient and selective electroreduction of nitrogen into ammonia10.1021/acsaem.3c00677 ↗
67. A universal principle for a rational design of single-atom electrocatalysts10.1038/s41929-018-0063-z ↗