Ab Initio Electrochemistry: Exploring the Hydrogen Evolution Reaction on Carbon Nanotubes

Journal of Physical Chemistry C

Volumn 119, Issue 28, 2015, Pages 16166-16178

  Holmberg, Nico ^a   Laasonen, Kari ^a  

^a AALTO UNIVERSITY   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CARBON; CATALYST ACTIVITY; CHEMICAL ACTIVATION; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTRODES; ELECTROLYSIS; NITROGEN; SURFACE REACTIONS; YARN;

ACIDIC SOLUTIONS; CONTINUOUS FUNCTIONS; ELECTROCATALYTIC; ELECTRODE POTENTIALS; ENHANCED CATALYTIC ACTIVITY; HYDROGEN EVOLUTION REACTIONS; NITROGEN DOPED CARBON NANOTUBES; SUBSTITUTIONAL NITROGEN;

CARBON NANOTUBES;

EID: 84937147905     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b04739     Document Type: Article

References (63)

1. Nørskov, J. K.; Abild-Pedersen, F.; Studt, F.; Bligaard, T. Density Functional Theory in Surface Chemistry and Catalysis Proc. Natl. Acad. Sci. U. S. A. 2011, 108, 937-943
2. Carloni, P.; Rothlisberger, U.; Parrinello, M. The Role and Perspective of Ab Initio Molecular Dynamics in the Study of Biological Systems Acc. Chem. Res. 2002, 35, 455-464
3. Cohen, A. J.; Mori-Sánchez, P.; Yang, W. Challenges for Density Functional Theory Chem. Rev. 2011, 112, 289-320
4. Kaduk, B.; Kowalczyk, T.; Van Voorhis, T. Constrained Density Functional Theory Chem. Rev. 2012, 112, 321-370
5. Alavi, A.; Kohanoff, J.; Parrinello, M.; Frenkel, D. Ab Initio Molecular Dynamics with Excited Electrons Phys. Rev. Lett. 1994, 73, 2599-2602
6. Lozovoi, A. Y.; Alavi, A.; Kohanoff, J.; Lynden-Bell, R. M. Ab Initio Simulation of Charged Slabs at Constant Chemical Potential J. Chem. Phys. 2001, 115, 1661-1669
7. Rossmeisl, J.; Skúlason, E.; Björketun, M. E.; Tripkovic, V.; Nørskov, J. K. Modeling the Electrified Solid-Liquid Interface Chem. Phys. Lett. 2008, 466, 68-71
8. Filhol, J.-S.; Neurock, M. Elucidation of the Electrochemical Activation of Water over Pd by First Principles Angew. Chem., Int. Ed. 2006, 45, 402-406
9. Taylor, C. D.; Wasileski, S. A.; Filhol, J.-S.; Neurock, M. First Principles Reaction Modeling of the Electrochemical Interface: Consideration and Calculation of a Tunable Surface Potential from Atomic and Electronic Structure Phys. Rev. B 2006, 73, 165402
10. Otani, M.; Sugino, O. First-Principles Calculations of Charged Surfaces and Interfaces: A Plane-Wave Nonrepeated Slab Approach Phys. Rev. B 2006, 73, 115407
11. Jinnouchi, R.; Anderson, A. B. Electronic Structure Calculations of Liquid-Solid Interfaces: Combination of Density Functional Theory and Modified Poisson-Boltzmann Theory Phys. Rev. B 2008, 77, 245417
12. Fang, Y.-H.; Liu, Z.-P. Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110) J. Am. Chem. Soc. 2010, 132, 18214-18222
13. Letchworth-Weaver, K.; Arias, T. A. Joint Density Functional Theory of the Electrode-Electrolyte Interface: Application to Fixed Electrode Potentials, Interfacial Capacitances, and Potentials of Zero Charge Phys. Rev. B 2012, 86, 075140
14. Nielsen, M.; Björketun, M. E.; Hansen, M. H.; Rossmeisl, J. Towards First Principles Modeling of Electrochemical Electrode-Electrolyte Interfaces Surf. Sci. 2015, 631, 2-7
15. Skúlason, E.; Tripkovic, V.; Björketun, M. E.; Gudmundsdóttir, S.; Karlberg, G.; Rossmeisl, J.; Bligaard, T.; Jónsson, H.; Nørskov, J. K. Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations J. Phys. Chem. C 2010, 114, 18182-18197
16. Taylor, C.; Kelly, R. G.; Neurock, M. Theoretical Analysis of the Nature of Hydrogen at the Electrochemical Interface Between Water and a Ni(111) Single-Crystal Electrode J. Electrochem. Soc. 2007, 154, F55-F64
17. Das, R. K.; Wang, Y.; Vasilyeva, S. V.; Donoghue, E.; Pucher, I.; Kamenov, G.; Cheng, H.-P.; Rinzler, A. G. Extraordinary Hydrogen Evolution and Oxidation Reaction Activity from Carbon Nanotubes and Graphitic Carbons ACS Nano 2014, 8, 8447-8456
18. Deng, J.; Ren, P.; Deng, D.; Yu, L.; Yang, F.; Bao, X. Highly Active and Durable Non-Precious-Metal Catalysts Encapsulated in Carbon Nanotubes for Hydrogen Evolution Reaction Energy Environ. Sci. 2014, 7, 1919-1923
19. Hub, J. S.; de Groot, B. L.; Grubmüller, H.; Groenhof, G. Quantifying Artifacts in Ewald Simulations of Inhomogeneous Systems with a Net Charge J. Chem. Theory Comput. 2014, 10, 381-390
20. Andreussi, O.; Marzari, N. Electrostatics of Solvated Systems in Periodic Boundary Conditions Phys. Rev. B 2014, 90, 245101
21. Trasatti, S. The Absolute Electrode Potential: An Explanatory Note (Recommendations 1986) Pure Appl. Chem. 1986, 209 (417-428) 0022-0728
22. Cheng, J.; Sprik, M. Alignment of Electronic Energy Levels at Electrochemical Interfaces Phys. Chem. Chem. Phys. 2012, 14, 11245-11267
23. Tripkovic, V.; Björketun, M. E.; Skúlason, E.; Rossmeisl, J. Standard Hydrogen Electrode and Potential of Zero Charge in Density Functional Calculations Phys. Rev. B 2011, 84, 115452
24. Fawcett, W. R. The Ionic Work Function and its Role in Estimating Absolute Electrode Potentials Langmuir 2008, 24, 9868-9875
25. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. Aqueous Solvation Free Energies of Ions and Ion-Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton J. Phys. Chem. B 2006, 110, 16066-16081
26. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide J. Phys. Chem. B 2007, 111, 408-422
27. Isse, A. A.; Gennaro, A. Absolute Potential of the Standard Hydrogen Electrode and the Problem of Interconversion of Potentials in Different Solvents J. Phys. Chem. B 2010, 114, 7894-7899
28. Marenich, A. V.; Ho, J.; Coote, M. L.; Cramer, C. J.; Truhlar, D. G. Computational Electrochemistry: Prediction of Liquid-Phase Reduction Potentials Phys. Chem. Chem. Phys. 2014, 16, 15068-15106
29. Björketun, M. E.; Zeng, Z.; Ahmed, R.; Tripkovic, V.; Thygesen, K. S.; Rossmeisl, J. Avoiding Pitfalls in the Modeling of Electrochemical Interfaces Chem. Phys. Lett. 2013, 555, 145-148
30. Van de Walle, C. G.; Neugebauer, J. First-Principles Calculations for Defects and Impurities: Applications to III-Nitrides J. Appl. Phys. 2004, 95, 3851-3879
31. Leslie, M.; Gillan, N. The Energy and Elastic Dipole Tensor of Defects in Ionic Crystals Calculated by the Supercell Method J. Phys. C: Solid State Phys. 1985, 18 (973) 0022-3719
32. Makov, G.; Payne, M. C. Periodic Boundary Conditions in Ab Initio Calculations Phys. Rev. B 1995, 51, 4014-4022
33. Lany, S.; Zunger, A. Assessment of Correction Methods for the Band-Gap Problem and for Finite-Size Effects in Supercell Defect Calculations: Case Studies for ZnO and GaAs Phys. Rev. B 2008, 78, 235104
34. Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G. Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations Phys. Rev. Lett. 2009, 102, 016402
35. Taylor, S. E.; Bruneval, F. Understanding and Correcting the Spurious Interactions in Charged Supercells Phys. Rev. B 2011, 84, 075155
36. Dabo, I.; Kozinsky, B.; Singh-Miller, N. E.; Marzari, N. Electrostatics in Periodic Boundary Conditions and Real-Space Corrections Phys. Rev. B 2008, 77, 115139
37. Schultz, P. A. Charged Local Defects in Extended Systems Phys. Rev. Lett. 2000, 84, 1942-1945
38. Rurali, R.; Cartoixà, X. Theory of Defects in One-Dimensional Systems: Application to Al-Catalyzed Si Nanowires Nano Lett. 2009, 9, 975-979
39. Hummer, G.; Pratt, L. R.; García, A. E. Ion Sizes and Finite-Size Corrections for Ionic-Solvation Free Energies J. Chem. Phys. 1997, 107, 9275-9277
40. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
41. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Quickstep: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach Comput. Phys. Commun. 2005, 167, 103-128
42. Hutter, J.; Iannuzzi, M.; Schiffmann, F.; VandeVondele, J. CP2K: Atomistic Simulations of Condensed Matter Systems Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2014, 4, 15-25
43. Guidon, M.; Hutter, J.; VandeVondele, J. Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations J. Chem. Theory Comput. 2010, 6, 2348-2364
44. Guidon, M.; Hutter, J.; VandeVondele, J. Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets J. Chem. Theory Comput. 2009, 5, 3010-3021
45. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104-19
46. VandeVondele, J.; Hutter, J. Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases J. Chem. Phys. 2007, 127, 114105-9
47. Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-Space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
48. Hartwigsen, C.; Goedecker, S.; Hutter, J. Relativistic Separable Dual-Space Gaussian Pseudopotentials from H to Rn Phys. Rev. B 1998, 58, 3641-3662
49. Krack, M. Pseudopotentials for H to Kr Optimized for Gradient-Corrected Exchange-Correlation Functionals Theor. Chem. Acc. 2005, 114, 145-152
50. Srivastava, D.; Susi, T.; Borghei, M.; Laasonen, K. Dissociation of Oxygen on Pristine and Nitrogen-Doped Carbon Nanotubes: A Spin-Polarized Density Functional Study RSC Adv. 2014, 4, 15225-15235
51. Nosé, S. A Unified Formulation of the Constant Temperature Molecular Dynamics Methods J. Chem. Phys. 1984, 81, 511-519
52. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. A Computer Simulation Method for the Calculation of Equilibrium Constants for the Formation of Physical Clusters of Molecules: Application to Small Water Clusters J. Chem. Phys. 1982, 76, 637-649
53. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901-9904
54. Barone, V.; Peralta, J. E.; Uddin, J.; Scuseria, G. E. Screened Exchange Hybrid Density-Functional Study of the Work Function of Pristine and Doped Single-Walled Carbon Nanotubes J. Chem. Phys. 2006, 124, 024709
55. Barisci, J. N.; Wallace, G. G.; Chattopadhyay, D.; Papadimitrakopoulos, F.; Baughman, R. H. Electrochemical Properties of Single-Wall Carbon Nanotube Electrodes J. Electrochem. Soc. 2003, 150, 409-415
56. Nørskov, J. K.; Bligaard, T.; Logadottir, A.; Kitchin, J. R.; Chen, J. G.; Pandelov, S.; Stimming, U. Trends in the Exchange Current for Hydrogen Evolution J. Electrochem. Soc. 2005, 152, 23-26
57. Greeley, J.; Jaramillo, T. F.; Bonde, J.; Chorkendorff, I.; Norskov, J. K. Computational High-Throughput Screening of Electrocatalytic Materials for Hydrogen Evolution Nat. Mater. 2006, 5, 909-913
58. Zhang, Z.; Cho, K. Ab Initio Study of Hydrogen Interaction with Pure and Nitrogen-Doped Carbon Nanotubes Phys. Rev. B 2007, 75, 075420
59. Li, D. J.; Maiti, U. N.; Lim, J.; Choi, D. S.; Lee, W. J.; Oh, Y.; Lee, G. Y.; Kim, S. O. Molybdenum Sulfide/N-Doped CNT Forest Hybrid Catalysts for High-Performance Hydrogen Evolution Reaction Nano Lett. 2014, 14, 1228-1233
60. Zou, X.; Huang, X.; Goswami, A.; Silva, R.; Sathe, B. R.; Mikmeková, E.; Asefa, T. Cobalt-Embedded Nitrogen-Rich Carbon Nanotubes Efficiently Catalyze Hydrogen Evolution Reaction at All pH Values Angew. Chem. 2014, 126, 4461-4465
61. Cui, W.; Liu, Q.; Cheng, N.; Asiri, A. M.; Sun, X. Activated Carbon Nanotubes: A Highly-Active Metal-Free Electrocatalyst for Hydrogen Evolution Reaction Chem. Commun. 2014, 50, 9340-9342
62. Skúlason, E.; Karlberg, G. S.; Rossmeisl, J.; Bligaard, T.; Greeley, J.; Jónsson, H.; Nørskov, J. K. Density Functional Theory Calculations for the Hydrogen Evolution Reaction in an Electrochemical Double Layer on the Pt(111) Electrode Phys. Chem. Chem. Phys. 2007, 9, 3241-3250
63. Usachov, D.; Vilkov, O.; Grüneis, A.; Haberer, D.; Fedorov, A.; Adamchuk, V. K.; Preobrajenski, A. B.; Dudin, P.; Barinov, A.; Oehzelt, M. Nitrogen-Doped Graphene: Efficient Growth, Structure, and Electronic Properties Nano Lett. 2011, 11, 5401-5407