Co-adsorbate-mediated nitrogen electroreduction on two-dimensional W@BC4N single-atom catalyst: Insight from first-principles
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OpenAlex topics: Ammonia Synthesis and Nitrogen Reduction · Advanced Photocatalysis Techniques · Nanomaterials for catalytic reactions
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References (74)
Show source-provided references
1. Recent advances and challenges of electrocatalytic N2 reduction to ammonia10.1021/acs.chemrev.9b00659 ↗
2. How a century of ammonia synthesis changed the world10.1038/ngeo325 ↗
3. Transformation of the nitrogen cycle: recent trends, questions, and potential solutions10.1126/science.1136674 ↗
4. Ammonia as a renewable energy transportation media10.1021/acssuschemeng.7b02219 ↗
5. Electrochemical nitrogen fixation and utilization: theories, advanced catalyst materials and system design10.1039/C9CS00159J ↗
6. Challenges and prospects in the catalysis of electroreduction of nitrogen to ammonia10.1038/s41929-019-0252-4 ↗
7. Electrochemical synthesis of ammonia as a potential alternative to the Haber-Bosch process10.1038/s41929-019-0280-0 ↗
8. A review of electrocatalytic reduction of dinitrogen to ammonia under ambient conditions10.1002/aenm.201800369 ↗
9. Recent progress in computational design of single-atom/cluster catalysts for electrochemical and solar-driven N2 fixation10.1021/acscatal.2c04527 ↗
10. More is different:” synergistic effect and structural engineering in double-atom catalysts
11. Highly efficient photo-/electrocatalytic reduction of nitrogen into ammonia by dual-metal sites10.1021/acscentsci.0c00552 ↗
12. Tetrahedral W4 cluster confined in graphene-like C2N enables electrocatalytic nitrogen reduction from theoretical perspective
13. Synergistic effect of diatomic Mo-b site confined in graphene-like C2N enables electrocatalytic nitrogen reduction via novel mechanism10.1063/5.0112520 ↗
14. Single-metal-atom site with high-spin state embedded in defective BN nanosheet promotes electrocatalytic nitrogen reduction10.1007/s12274-021-3373-4 ↗
15. Synergistic double-atom catalysts of metal-boron anchored on g-C2N for electrochemical nitrogen reduction: mechanistic insight and catalyst screening10.1016/j.jechem.2023.02.006 ↗
16. When nitrogen reduction meets single-atom catalysts10.1016/j.pmatsci.2022.101044 ↗
17. Dual metal atom catalysts: advantages in electrocatalytic reactions10.1016/j.jechem.2023.01.021 ↗
18. Superiority of dual-atom catalysts in electrocatalysis: one step further than single-atom catalysts
19. Nitrogen reduction to ammonia on atomic-scale active sites under mild conditions10.1002/smtd.201800501 ↗
20. Single-, double-, and triple-atom catalysts on graphene-like C2N enable electrocatalytic nitrogen reduction: insight from first principles10.1039/D1CY02254G ↗
21. High-throughput identification of high activity and selectivity transition metal single-atom catalysts for nitrogen reduction10.1016/j.nanoen.2020.105527 ↗
22. Single Mo1(W1, Re1) atoms anchored in pyrrolic-n3doped graphene as efficient electrocatalysts for the nitrogen reduction reaction10.1039/D0TA11144A ↗
23. Computational screening single-atom catalysts supported on g-CN for N2 reduction: high activity and selectivity10.1021/acssuschemeng.0c04401 ↗
24. Rational design of highly efficient electrocatalytic single-atom catalysts for nitrogen reduction on nitrogen-doped graphene and g-C2N supports10.1016/j.jpowsour.2022.231449 ↗
25. Nitrogen fixation and reduction at boron10.1126/science.aaq1684 ↗
26. Modulating the coordination environment of active site structure for enhanced electrochemical nitrogen reduction: the mechanistic insight and an effective descriptor10.1016/j.apsusc.2023.158799 ↗
27. Two-dimensional C2N-based single-atom catalyst with complex microenvironment for enhanced electrochemical nitrogen reduction: a descriptor-based design10.1016/j.jechem.2024.05.045 ↗
28. Tuning the activity and selectivity of nitrogen reduction reaction on double-atom catalysts by b doping: a density functional theory study10.1016/j.nanoen.2022.107363 ↗
29. Single Mo1 (Cr1) atom on nitrogen-doped graphene enables highly selective electroreduction of nitrogen into ammonia10.1021/acscatal.8b05061 ↗
30. V (Nb) single atoms anchored by the edge of a graphene armchair nanoribbon for efficient electrocatalytic nitrogen reduction: a theoretical study10.1021/acs.inorgchem.2c03204 ↗
31. Enhanced nitrogen electroreduction performance by the reorganization of local coordination environment of supported single atom on N(O)-dual-doped graphene10.1007/s12274-023-5734-7 ↗
32. Structure- and coverage-sensitive mechanism of NO reduction on platinum electrodes10.1021/acscatal.7b01069 ↗
33. Nitrogenated holey two-dimensional structures10.1038/ncomms7486 ↗
34. Improved synthesis of porous C2N for CO2 conversion
35. Synthesis, structure and properties of homogeneous BC4N nanotubes10.1039/B712472D ↗
36. Graphene-like boron-carbon-nitrogen monolayers10.1021/acsnano.6b08136 ↗
37. A nanoporous borocarbonitride (BC4N) with novel properties derived from a boron-imidazolate-based metal-organic framework10.1002/chem.201300054 ↗
38. Hierarchically designed 3d holey C2N aerogels as bifunctional oxygen electrodes for flexible and rechargeable Zn-air batteries10.1021/acsnano.7b07473 ↗
39. Synthesis of carbon frameworks with N, O and S-lined pores from gallic acid and thiourea for superior CO2 adsorption and supercapacitors10.1007/s40843-019-1254-9 ↗
40. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
41. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation10.1103/PhysRevB.46.6671 ↗
42. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
43. Special points for brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
44. A fast and robust algorithm for bader decomposition of charge density10.1016/j.commatsci.2005.04.010 ↗
45. A simple measure of electron localization in atomic and molecular systems10.1063/1.458517 ↗
46. Vaspkit: a user-friendly interface facilitating high-throughput computing and analysis using VASP code10.1016/j.cpc.2021.108033 ↗
47. CP2K: an electronic structure and molecular dynamics software package - quickstep: efficient and accurate electronic structure calculations10.1063/5.0007045 ↗
48. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
49. Relativistic separable dual-space gaussian pseudopotentials from H to Rn10.1103/PhysRevB.58.3641 ↗
50. The gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations10.1007/s002140050523 ↗
51. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases10.1063/1.2770708 ↗
52. Canonical sampling through velocity rescaling10.1063/1.2408420 ↗
53. Modeling the potential-dependent kinetics of CO2 electroreduction on single-nickel atom catalysts with explicit solvation10.1021/acscatal.2c02383 ↗
54. The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water10.1063/1.1828433 ↗
55. The challenge of electrochemical ammonia synthesis: a new perspective on the role of nitrogen scaling relations10.1002/cssc.201500322 ↗
56. A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction10.1039/C1CP22271F ↗
57. Anon. Https://webbook.Nist.Gov/chemistry/.
58. Novel metal-free holey BC4N nanostructure for enhanced photoelectrocatalytic nitrogen reduction: insight from grand-canonical density functional theory10.1007/s40843-023-2805-y ↗
59. Temperature-controlled selectivity of hydrogenation and hydrodeoxygenation in the conversion of biomass molecule by the Ru(1)/mpg-C3N4 catalyst10.1021/jacs.8b06029 ↗
60. Theoretical screening of efficient single-atom catalysts for nitrogen fixation based on a defective BN monolayer10.1039/C9NR08969A ↗
61. Advancing electrochemical nitrogen reduction: efficacy of two-dimensional sip layered structures with single-atom transition metal catalysts10.1016/j.jcis.2024.04.115 ↗
62. Electronic regulation of Pt single-atom catalysts via local coordination state adjustment for enhanced photocatalytic performance10.1021/acscatal.3c01141 ↗
63. Single-boron catalysts for nitrogen reduction reaction10.1021/jacs.8b13165 ↗
64. Computational design of two-dimensional boron-containing compounds as efficient metal-free electrocatalysts toward nitrogen reduction independent of heteroatom doping10.1021/acsami.0c15872 ↗
65. Hydrodeoxygenation of phenol over Ni-based bimetallic single-atom surface alloys: mechanism, kinetics and descriptor10.1039/C9CY01082C ↗
66. Stepped M@Pt(211) (m=Co, Fe, Mo) single-atom alloys promote the deoxygenation of lignin-derived phenolics: mechanism, kinetics, and descriptors10.1039/D1CY01258D ↗
67. Hydrodeoxygenation of guaiacol over bimetallic Fe-alloyed (Ni, Pt) surfaces: reaction mechanism, transition-state scaling relations and descriptor for predicting C–O bond scission reactivity10.1039/C8CY00282G ↗
68. Unravelling the role of oxophilic metal in promoting the deoxygenation of catechol on Ni-based alloy catalysts10.1039/D0CY01361G ↗
69. Hydrogenolysis of asymmetric Caryl–O–Calkyl bonds in bio-oils over alloyed catalysts: a theoretical insight10.1021/acs.jpcc.0c07906 ↗
70. Tackling the activity and selectivity challenges of electrocatalysts toward the nitrogen reduction reaction via atomically dispersed biatom catalysts10.1021/jacs.9b13349 ↗
71. Single molybdenum atom anchored on n-doped carbon as a promising electrocatalyst for nitrogen reduction into ammonia at ambient conditions10.1021/acs.jpcc.8b05257 ↗
72. Ammonia synthesis over a Ru(0001) surface studied by density functional calculations10.1016/S0021-9517(03)00156-8 ↗
73. Redox-mediated ambient electrolytic nitrogen reduction for hydrazine and ammonia generation10.1002/anie.202105536 ↗
74. Efficient electrochemical N2 fixation by doped-oxygen-induced phosphorus vacancy defects on copper phosphide nanosheets10.1039/C9TA13135C ↗