Efficient nitrogen reduction on indium nitride–supported transition-metal single-atom catalysts: mechanistic insights from first-principles analysis
Bibliographic record
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 (71)
Show source-provided references
1. Strategies to achieve effective nitrogen activation10.1002/cey2.491 ↗
2. Beyond fossil fuel–driven nitrogen transformations
3. Losses of ammonia and nitrate from agriculture and their effect on nitrogen recovery in the European Union and the United States between 1900 and 205010.2134/jeq2014.03.0102 ↗
4. Design and development of high temperature superconducting magnetic energy storage for power applications: a review10.1016/j.physc.2019.05.001 ↗
5. Review of electrical energy storage technologies, materials and systems: challenges and prospects for large-scale grid storage10.1039/C8EE01419A ↗
6. Recent progress in electrochemical ammonia synthesis under ambient conditions10.1016/j.enchem.2019.100011 ↗
7. An electrochemical Haber–Bosch process10.1016/j.joule.2019.10.006 ↗
8. N2 reduction: Interfacing the enzyme nitrogenase with electrodes10.1002/anie.201701179 ↗
9. Photocatalytic conversion of nitrogen to ammonia with water on surface oxygen vacancies of titanium dioxide10.1021/jacs.7b06634 ↗
10. Electrosynthesis of ammonia10.1038/317652a0 ↗
11. Advances in semiconductor-based nanocomposite photo(electro)catalysts for nitrogen reduction to ammonia10.3390/molecules28062666 ↗
12. Energy transduction in nitrogenase10.1021/acs.accounts.8b00112 ↗
13. Development of catalytic nitrogen fixation using transition metal–dinitrogen complexes under mild reaction conditions10.1039/C8DT02572J ↗
14. Advancing electrocatalytic nitrogen fixation: Insights from molecular systems10.1039/D3FD00017F ↗
15. Catalysts for nitrogen reduction to ammonia10.1038/s41929-018-0092-7 ↗
16. Mechanistic aspects of dinitrogen cleavage and hydrogenation to produce ammonia: relevance of metal hydride bonds and dihydrogen10.1039/C3CS60206K ↗
17. Single-atom catalysis of CO oxidation using Pt1/FeOx10.1038/nchem.1095 ↗
18. Heterogeneous single-atom catalysis10.1038/s41570-018-0010-1 ↗
19. Theoretical study on the mechanism of electrocatalytic nitrogen reduction to ammonia with single-atom catalyst loaded on CN410.1016/j.apsusc.2025.162726 ↗
20. Electronic metal–support interaction of single-atom catalysts and applications in electrocatalysis10.1002/adma.202003300 ↗
21. Isolating single and few atoms for enhanced catalysis
22. Co-catalytic metal–support interactions in single-atom electrocatalysts10.1038/s41578-023-00633-2 ↗
23. Van der Waals heterostructures10.1038/nature12385 ↗
24. Recent advances in ultrathin two-dimensional nanomaterials10.1021/acs.chemrev.6b00558 ↗
25. Surface chemical functionalization of ultrathin two-dimensional nanomaterials for electrocatalysis10.1016/j.mtener.2019.01.006 ↗
26. Electric field effect in atomically thin carbon films10.1126/science.1102896 ↗
27. Single transition metal atom embedded in a MoS2 nanosheet as a promising catalyst for electrochemical ammonia synthesis10.1039/C7CP08626A ↗
28. N2 reduction using single transition-metal atom supported on defective WS2 monolayer: a DFT study10.1016/j.apsusc.2019.05.022 ↗
29. Single transition-metal atom-doped antimonene as a highly efficient electrocatalyst for nitrogen reduction reaction: a DFT study10.1039/D3MA00917C ↗
30. Advances and challenges in MXene-based electrocatalysts: unlocking the potential for sustainable energy conversion10.1039/D4MH00845F ↗
31. Suppression of hydrogen evolution in electrochemical N2 reduction using single-atom catalysts: a computational guideline10.1021/acscatal.8b00905 ↗
32. Optical excitations of graphene-like materials: group III-nitrides10.1039/D3NA00306J ↗
33. Electric-field controllable metal-free materials as efficient electrocatalysts for nitrogen fixation10.1021/acs.jpcc.1c06464 ↗
34. 2D electrocatalysts for converting earth-abundant simple molecules into value-added chemicals: recent progress and perspectives
35. Oxygen-transfer from N2O to CO via Y-doped Ti2CO2 (MXene) monolayer at room temperature: Density functional theory and ab initio molecular simulation studies10.1016/j.jcis.2025.137799 ↗
36. Theoretical exploration of electrochemical nitrate reduction reaction activities on transition-metal-doped h-BP10.1021/acs.jpclett.1c00855 ↗
37. Electrochemical reduction of cyanide on conjugated copper-organic framework Cu3 (HHTP) 2 monolayer: a dispersion-corrected DFT investigation10.1016/j.ijhydene.2024.04.265 ↗
38. Single Mo atom supported on defective boron nitride monolayer as an efficient electrocatalyst for nitrogen fixation: a computational study10.1021/jacs.7b05213 ↗
39. Single molybdenum center supported on N-doped black phosphorus as an efficient electrocatalyst for nitrogen fixation10.1039/C9NR02586C ↗
40. Adsorption of gas molecules on graphene-like InN monolayer: a first-principles study10.1016/j.apsusc.2017.01.264 ↗
41. Structure, bonding, stability, electronic, thermodynamic and thermoelectric properties of six phases of indium nitride10.1007/s10853-018-2176-9 ↗
42. Electronic and optical properties of metallic nitrides MN (M = Al, Ga, In, Tl)10.1016/j.ssc.2022.114705 ↗
43. Influence of indium clustering on band structure of ternary and quaternary nitride alloys10.1103/PhysRevB.80.075202 ↗
44. Monolayer honeycomb structures of group-IV elements and III–V binary compounds: First-principles calculations10.1103/PhysRevB.80.155453 ↗
45. Tailored transition-metal-anchored indium nitride single-atom catalysts for enhanced electrochemical nitrogen reduction10.1021/acsaem.5c00569 ↗
46. Sa Theoretical screening of efficient single-atom catalysts for nitrogen fixation based on a defective BN monolayer10.1039/C9NR08969A ↗
47. Prediction of highly selective electrocatalytic nitrogen reduction at low overpotential on a Mo-doped g-GaN monolayer10.1021/acscatal.0c03140 ↗
48. N, P-doped graphene surface-supported Mo single-atom catalysts for efficient conversion of nitrogen into ammonia: a computational guideline10.1039/D4NA00298A ↗
49. Rational design of novel single-atom catalysts of transition-metal-doped 2D AlN monolayer as highly effective electrocatalysts for nitrogen reduction reaction10.3390/molecules29235768 ↗
50. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
51. generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
52. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
53. Computational design of two-dimensional transition metal supported biphenylene as efficient electrocatalysts toward nitrogen reduction reaction10.1016/j.electacta.2024.144578 ↗
54. LOBSTER: a tool to extract chemical bonding from plane-wave DFT10.1002/jcc.24300 ↗
55. A grid-based Bader analysis algorithm without lattice bias10.1088/0953-8984/21/8/084204 ↗
56. Constant-temperature molecular dynamics
57. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
58. Origin of the overpotential for oxygen reduction at a fuel-cell cathode10.1021/jp047349j ↗
59. Theoretical exploration of single-layer Tl2O as a catalyst in lithium–oxygen battery cathodes10.1021/acs.jpcc.9b09665 ↗
60. Spin-orbit-controlled metal-insulator transition in metastable SrIrO3 stabilized by physical and chemical pressures
61. Single transition-metal atom-decorated defective MoS2 for electrocatalytic ammonia synthesis: a theoretical investigation10.1021/acsami.9b07705 ↗
62. In situ Fe/Co/B-codoped MoS2 ultrathin nanosheets for efficient electrocatalytic nitrogen reduction10.1021/acsami.4c09370 ↗
63. Temperature-controlled selectivity in hydrogenation and hydrodeoxygenation of biomass molecules by Ru1/mpg-C3N410.1021/jacs.8b06029 ↗
64. Analysis of photocatalytic nitrogen fixation on rutile TiO2 (110)10.1021/acssuschemeng.7b03652 ↗
65. The challenge of electrochemical ammonia synthesis: a new perspective on nitrogen scaling relations10.1002/cssc.201500322 ↗
66. First-principles screening of transition-metal single-atom catalysts for nitrogen reduction reaction10.1016/j.apsusc.2022.155916 ↗
67. Effect of a non-aqueous proton donor on electrochemical ammonia synthesis: a theoretical study10.1039/C7CP05484J ↗
68. Single Nb or W atom-embedded BP monolayers as highly selective and stable electrocatalysts for nitrogen fixation with low-onset potentials10.1021/acsami.0c21429 ↗
69. DFT-machine learning understanding of synergistic effect of transition metal and its coordination environment in tetraethynylporphyrin-based COFs on nitrogen reduction
70. Atomistic insights into nitrogen-cycle electrochemistry: a combined DFT and kinetic Monte Carlo analysis of NO electrochemical reduction on Pt (100)10.1021/acscatal.7b00547 ↗
71. Effective and green treatment of cyanide-containing wastewater over two-dimensional conjugated metal–organic frameworks: a combined density functional theory and descriptor study10.1021/acs.langmuir.5c01332 ↗