Asymmetrical radial strain energy strategy of M–N–SWCNT single atom catalysts for highly efficient hydrogen evolution: A high-throughput DFT study
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OpenAlex topics: Electrocatalysts for Energy Conversion · Advanced battery technologies research · Fuel Cells and Related Materials
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References (79)
Show source-provided references
1. Ultrastable MXene@Pt/SWCNTs’ Nanocatalysts for Hydrogen Evolution Reaction10.1002/adfm.202000693 ↗
2. Single Tungsten Atoms Supported on MOF-Derived N-Doped Carbon for Robust Electrochemical Hydrogen Evolution10.1002/adma.201800396 ↗
3. Carbon Nanotube-Supported MoSe2 Holey Flake: Mo2C Ball Hybrids for Bifunctional pH-Universal Water Splitting10.1021/acsnano.8b08670 ↗
4. Phytic acid-guided ultra-thin N, P co-doped carbon coated carbon nanotubes for efficient all-pH electrocatalytic hydrogen evolution10.1039/C9NR07362K ↗
5. Cobalt-Embedded Nitrogen-Rich Carbon Nanotubes Efficiently Catalyze Hydrogen Evolution Reaction at All pH Values10.1002/anie.201311111 ↗
6. Y. Zheng, Y. Jiao, Y. Zhu, L.H. Li, Y. Han, Y. Chen, A. Du, M. Jaroniec, S.Z. Qiao, Hydrogen evolution by a metal-free electrocatalyst, Nat. Commun. 5 (2014) 3783. https://doi.org/10/f52hm5.10.1038/ncomms4783 ↗
7. Highly active and durable non-precious-metal catalysts encapsulated in carbon nanotubes for hydrogen evolution reaction10.1039/C4EE00370E ↗
8. Z. Lu, M. Yang, D. Ma, P. Lv, S. Li, Z. Yang, CO oxidation on Mn-N4 porphyrin-like carbon nanotube: A DFT-D study, Appl. Surf. Sci. 426 (2017) 1232–1240. https://doi.org/10/gcjwr7.10.1016/j.apsusc.2017.08.217 ↗
9. DFT Study of the Oxygen Reduction Reaction Activity on Fe−N4-Patched Carbon Nanotubes: The Influence of the Diameter and Length10.3390/ma10050549 ↗
10. Effect of Zn atom in Fe-N-C catalysts for electro-catalytic reactions: theoretical considerations10.1007/s12274-020-3072-6 ↗
11. Small gas adsorption on Co–N4 porphyrin-like CNT for sensor exploitation: a first-principles study10.1007/s42823-019-00083-3 ↗
12. Acid-Stable and Active M-N–C Catalysts for the Oxygen Reduction Reaction: The Role of Local Structure10.1021/acscatal.1c02941 ↗
13. Hydrogen Passivation of M-N–C (M = Fe, Co) Catalysts for Storage Stability and ORR Activity Improvements10.1002/adma.202103600 ↗
14. Single-Atom Nanozyme Based on Nanoengineered Fe–N–C Catalyst with Superior Peroxidase-Like Activity for Ultrasensitive Bioassays10.1002/smll.201901485 ↗
15. A universal principle for a rational design of single-atom electrocatalysts10.1038/s41929-018-0063-z ↗
16. Charge-induced strains in single-walled carbon nanotubes10.1088/0957-4484/17/18/015 ↗
17. Elastic properties of single-walled carbon nanotubes in transverse directions10.1103/PhysRevB.69.073401 ↗
18. Uniaxial Strain Effects on Electronic Properties of Non-Armchair Single-Walled Carbon Nanotubes: First Principles Study10.1166/jctn.2015.4512 ↗
19. High-Throughput Screening of Element-Doped Carbon Nanotubes Toward an Optimal One-Dimensional Superconductor10.1021/acs.jpclett.1c02000 ↗
20. Enhancing hydrogen evolution activity by doping and tuning the curvature of manganese-embedded carbon nanotubes, Catal
21. Metal-free graphitic carbon nitride as mechano-catalyst for hydrogen evolution reaction10.1016/j.jcat.2015.10.006 ↗
22. Electrocatalysts for hydrogen evolution reaction10.1016/j.ijhydene.2017.02.125 ↗
23. Interplay of ligand and strain effects in CO adsorption on bimetallic Cu/M (M = Ni, Ir, Pd, and Pt) catalysts from first-principles: Effect of different facets on catalysis10.1016/j.cattod.2019.05.031 ↗
24. Tuning Nanoparticle Structure and Surface Strain for Catalysis Optimization10.1021/ja5030172 ↗
25. Hydrogen Evolution Reaction Activity of Heterogeneous Materials: A Theoretical Model10.1021/acs.jpcc.0c05243 ↗
26. J.K. Nørskov, T. Bligaard, A. Logadottir, J.R. Kitchin, J.G. Chen, S. Pandelov, U. Stimming, Trends in the Exchange Current for Hydrogen Evolution, J. Electrochem. Soc. 152 (2005) J23. https://doi.org/10/bs72s7.10.1149/1.1856988 ↗
27. Ab Initio Electrochemistry: Exploring the Hydrogen Evolution Reaction on Carbon Nanotubes10.1021/acs.jpcc.5b04739 ↗
28. Co2P–CoN Double Active Centers Confined in N-Doped Carbon Nanotube: Heterostructural Engineering for Trifunctional Catalysis toward HER, ORR, OER, and Zn–Air Batteries Driven Water Splitting10.1002/adfm.201805641 ↗
29. Density Functional Theory Studies of Doping and Curvature Effects on the Electrocatalytic Hydrogen Evolution Activity of Carbon Nanotubes10.1021/acsanm.0c02896 ↗
30. L. Zhao, S. Guo, H. Liu, H. Zhu, S. Yuan, W. Guo, Density Functional Study of Hydrogen Evolution on Cobalt-Embedded Carbon Nanotubes: Effects of Doping and Surface Curvature, ACS Appl. Nano Mater. 1 (2018) 6258–6268. https://doi.org/10/gn7pjk.10.1021/acsanm.8b01466 ↗
31. Computational high-throughput screening of electrocatalytic materials for hydrogen evolution10.1038/nmat1752 ↗
32. High-Throughput Screening of Hydrogen Evolution Reaction Catalysts in MXene Materials10.1021/acs.jpcc.0c02265 ↗
33. High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation10.1021/acs.nanolett.0c05080 ↗
34. Tackling the Activity and Selectivity Challenges of Electrocatalysts toward the Nitrogen Reduction Reaction via Atomically Dispersed Biatom Catalysts10.1021/jacs.9b13349 ↗
35. Identifying Metallic Transition-Metal Dichalcogenides for Hydrogen Evolution through Multilevel High-Throughput Calculations and Machine Learning10.1021/acs.jpclett.0c03839 ↗
36. Recent developments of carbon-based electrocatalysts for hydrogen evolution reaction10.1016/j.nanoen.2016.08.027 ↗
37. Single-Atom Catalysts for Hydrogen Generation: Rational Design, Recent Advances, and Perspectives10.1002/aenm.202200875 ↗
38. Stepping Out of Transition Metals: Activating the Dual Atomic Catalyst through Main Group Elements10.1002/aenm.202101404 ↗
39. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
40. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
41. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
42. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
43. Generalized Gradient Approximation Made Simple10.1103/PhysRevLett.77.3865 ↗
44. S. Grimme, J. Antony, S. Ehrlich, H. Krieg, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J. Chem. Phys. 132 (2010) 154104. https://doi.org/10.1063/1.3382344.10.1063/1.3382344 ↗
45. Experimental and theoretical studies of the interaction of Penicillamine with SWCNT (6,0) as a drug delivery system
46. Z.K. Tang, H.D. Sun, J. Wang, Electrical transport properties of mono-dispersed single-wall carbon nanotubes formed in channels of zeolite crystal, Phys. B Condens. Matter. 279 (2000) 200–203. https://doi.org/10/bqf2mn.10.1016/S0921-4526(99)00734-6 ↗
47. Electronic study of carbon nanotube (6,0) doped with transition metals: Copper, silver and gold
48. E. Tetik, F. Karadağ, M. Karaaslan, İ. Çömez, The Electronic Properties of the Graphene and Carbon Nanotubes: Ab Initio Density Functional Theory Investigation, ISRN Nanotechnol. 2012 (2012) e416417. https://doi.org/10.5402/2012/416417.10.5402/2012/416417 ↗
49. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data10.1107/S0021889811038970 ↗
50. VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code10.1016/j.cpc.2021.108033 ↗
51. C. Ling, L. Shi, Y. Ouyang, X.C. Zeng, J. Wang, Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting, Nano Lett. 17 (2017) 5133–5139. https://doi.org/10/gbp83p.10.1021/acs.nanolett.7b02518 ↗
52. A review on nickel cobalt sulphide and their hybrids: Earth abundant, pH stable electro-catalyst for hydrogen evolution reaction10.1016/j.ijhydene.2020.06.236 ↗
53. Radial deformation and its related energy variations of single-walled carbon nanotubes10.1103/PhysRevB.83.134113 ↗
54. Electrochemical Activation of Single-Walled Carbon Nanotubes with Pseudo-Atomic-Scale Platinum for the Hydrogen Evolution Reaction10.1021/acscatal.7b00199 ↗
55. Breaking Platinum Nanoparticles to Single-Atomic Pt-C4 Co-catalysts for Enhanced Solar-to-Hydrogen Conversion10.1002/anie.202013206 ↗
56. Stable Pd–Cu Hydride Catalyst for Efficient Hydrogen Evolution10.1021/acs.nanolett.1c04840 ↗
57. Single-Atom Fe Catalyst Outperforms Its Homogeneous Counterpart for Activating Peroxymonosulfate to Achieve Effective Degradation of Organic Contaminants10.1021/acs.est.0c08805 ↗
58. A Mn-N3 single-atom catalyst embedded in graphitic carbon nitride for efficient CO2 electroreduction10.1038/s41467-020-18143-y ↗
59. Effect of curvature on structures and vibrations of zigzag carbon nanotubes: A first-principles study10.1007/s12034-008-0053-x ↗
60. First-principles study on morphology and mechanical properties of single-walled carbon nanotube10.1016/S0009-2614(00)01404-4 ↗
61. Strain-induced metal to semiconductor transition in ultra-small diameter single-wall carbon nanotubes10.1016/j.physleta.2011.01.039 ↗
62. V. Lordi, N. Yao, Radial compression and controlled cutting of carbon nanotubes, J. Chem. Phys. 109 (1998) 2509–2512. https://doi.org/10.1063/1.476822.10.1063/1.476822 ↗
63. C. Gatti, P. Macchi, A Guided Tour Through Modern Charge Density Analysis, in: C. Gatti, P. Macchi (Eds.), Mod. Charge-Density Anal., Springer Netherlands, Dordrecht, 2012: pp. 1–78. https://doi.org/10.1007/978-90-481-3836-4_1.10.1007/978-90-481-3836-4_1 ↗
64. Effect of edge structure on the activity for hydrogen evolution reaction in MoS2 nanoribbons10.1016/j.apsusc.2016.10.137 ↗
65. T.F. Jaramillo, K.P. Jørgensen, J. Bonde, J.H. Nielsen, S. Horch, I. Chorkendorff, Identification of Active Edge Sites for Electrochemical H2 Evolution from MoS2 Nanocatalysts, Science. 317 (2007) 100–102. https://doi.org/10/fsvm3w.10.1126/science.1141483 ↗
66. Z.W. Seh, J. Kibsgaard, C.F. Dickens, I. Chorkendorff, J.K. Nørskov, T.F. Jaramillo, Combining theory and experiment in electrocatalysis: Insights into materials design, Science. 355 (2017) eaad4998. https://doi.org/10/f9kndn.10.1126/science.aad4998 ↗
67. Turning main-group element magnesium into a highly active electrocatalyst for oxygen reduction reaction10.1038/s41467-020-14565-w ↗
68. The p-Orbital Delocalization of Main-Group Metals to Boost CO2 Electroreduction10.1002/anie.201810538 ↗
69. Engineering p-Band Center of Oxygen Boosting H+ Intercalation in δ-MnO2 for Aqueous Zinc Ion Batteries10.1002/anie.202215654 ↗
70. Mastering Surface Reconstruction of Metastable Spinel Oxides for Better Water Oxidation10.1002/adma.201807898 ↗
71. Tuning the band (p and d) center and enhancing the active sites by nitrogen(N) doping on iridium diphosphide (IrP2) for accelerating pH-universal water electrolysis10.1016/j.apcatb.2022.121906 ↗
72. Optimized electronic structure and p-band centre control engineering to enhance surface absorption and inherent conductivity for accelerated hydrogen evolution over a wide pH range10.1039/D0CP02131H ↗
73. Proposal of a novel two-dimensional ZnCS3 monolayer as an efficient hydrogen evolution electro-catalyst10.1016/j.jelechem.2022.116907 ↗
74. Direct and Selective Synthesis of Hydrogen Peroxide over Palladium-Tellurium Catalysts at Ambient Pressure10.1002/cssc.201701238 ↗
75. Palladium-tin catalysts for the direct synthesis of H2O2 with high selectivity10.1126/science.aad5705 ↗
76. Promotional effects of Sb on Pd-based catalysts for the direct synthesis of hydrogen peroxide at ambient pressure10.1016/S1872-2067(18)63031-1 ↗
77. Rational strain engineering of single-atom ruthenium on nanoporous MoS2 for highly efficient hydrogen evolution10.1038/s41467-021-21956-0 ↗
78. Unifying Kinetic and Thermodynamic Analysis of 2 e− and 4 e− Reduction of Oxygen on Metal Surfaces10.1021/jp4100608 ↗
79. Insights into the Hydrogen Evolution Reaction on 2D Transition-Metal Dichalcogenides10.1021/acs.jpcc.1c10436 ↗