Tailoring Active Sites via Synergy between Graphitic and Pyridinic N for Enhanced Catalytic Efficiency of a Carbocatalyst

ACS Applied Materials and Interfaces

Volumn 9, Issue 23, 2017, Pages 19861-19869

  Li, Jieyuan ^a   Yin, Shi ^a   Dong, Fan ^b   Cen, Wanglai ^b   Chu, Yinghao ^a  

^a SICHUAN UNIVERSITY   (China)

^b CHONGQING TECHNOLOGY AND BUSINESS UNIVERSITY   (China)

Author keywords

active site; AIMD; carbocatalyst; DFT; N doping; NEB; O2 activation; reaction rate

Indexed keywords

ATOMS; DOPING (ADDITIVES); MOLECULES; REACTION RATES;

ACTIVE SITE; AIMD; CARBOCATALYST; CATALYTIC EFFICIENCIES; CHARACTERIZATION METHODS; N-DOPING; ONE-WAY TRANSMISSIONS; THEORETICAL SIMULATION;

EFFICIENCY;

EID: 85020769498     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/acsami.7b04026     Document Type: Article

References (57)

1. Su, D. S.; Perathoner, S.; Centi, G. Nanocarbons for the Development of Advanced Catalysts Chem. Rev. 2013, 113, 5782-5816 10.1021/cr300367d
2. Tao, C.; Zhang, Q. Nanocarbon for Oxygen Reduction Electrocatalysis: Dopants, Edges and Defects Adv. Mater. 2017, 1604103 10.1002/adma.201604103
3. Deng, D.; Novoselov, K. S.; Fu, Q.; Zhang, N.; Tian, Z.; Bao, X. Catalysis with Two-Dimensional Materials and Their Heterostructures Nat. Nanotechnol. 2016, 11, 218-230 10.1038/nnano.2015.340
4. Gong, K.; Du, F.; Xia, Z.; Durstock, M.; Dai, L. Nitrogen-Doped Carbon Nanotube Arrays with High Electrocatalytic Activity for Oxygen Reduction Science 2009, 323, 760-764 10.1126/science.1168049
5. Li, M. T.; Zhang, L. P.; Xu, Q.; Niu, J. B.; Xia, Z. H. N-Doped Graphene as Catalysts for Oxygen Reduction and Oxygen Evolution Reactions: Theoretical Considerations J. Catal. 2014, 314, 66-72 10.1016/j.jcat.2014.03.011
6. Kong, X. K.; Chen, C. L.; Chen, Q. W. Doped Graphene for Metal-Free Catalysis Chem. Soc. Rev. 2014, 43, 2841-2857 10.1039/c3cs60401b
7. Jagadeesh, R. V.; Junge, H.; Beller, M. Green Synthesis of Nitriles Using Non-Noble Metal Oxides-Based Nanocatalysts Nat. Commun. 2014, 5 4123 10.1038/ncomms5123
8. Cui, X. J.; Li, Y. H.; Bachmann, S.; Scalone, M.; Surkus, A. E.; Junge, K.; Topf, C.; Beller, M. Synthesis and Characterization of Iron-Nitrogen-Doped Graphene/Core-Shell Catalysts: Efficient Oxidative Dehydrogenation of N-Heterocycles J. Am. Chem. Soc. 2015, 137, 10652-10658 10.1021/jacs.5b05674
9. Zhu, X.; Tang, C.; Wang, H.-F.; Li, B.-Q.; Zhang, Q.; Li, C.; Yang, C.; Wei, F. Monolithic-Structured Ternary Hydroxides as Freestanding Bifunctional Electrocatalysts for Overall Water Splitting J. Mater. Chem. A 2016, 4, 7245-7250 10.1039/C6TA02216B
10. Yang, W.; Chen, L.; Liu, X.; Yue, X.; Liu, C.; Jia, J. N,S-Codoped Microporous Carbon Nanobelts with Blooming Nanoflowers for Oxygen Reduction J. Mater. Chem. A 2016, 4, 5834-5838 10.1039/C6TA01263A
11. Gao, F.; Zhao, G.-L.; Yang, S.; Spivey, J. J. Nitrogen-Doped Fullerene as a Potential Catalyst for Hydrogen Fuel Cells J. Am. Chem. Soc. 2013, 135, 3315-3318 10.1021/ja309042m
12. Zhang, P.; Gong, Y.; Li, H.; Chen, Z.; Wang, Y. Solvent-Free Aerobic Oxidation of Hydrocarbons and Alcohols with Pd@N-Doped Carbon from Glucose Nat. Commun. 2013, 4 1593 10.1038/ncomms2586
13. Xu, X.; Li, Y.; Gong, Y. T.; Zhang, P. F.; Li, H.; Wang, Y. Synthesis of Palladium Nanoparticles Supported on Mesoporous N-Doped Carbon and Their Catalytic Ability for Biofuel Upgrade J. Am. Chem. Soc. 2012, 134, 16987-16990 10.1021/ja308139s
14. Fechler, N.; Fellinger, T. P.; Antonietti, M. "Salt Templating": A Simple and Sustainable Pathway toward Highly Porous Functional Carbons from Ionic Liquids Adv. Mater. 2013, 25, 75-79 10.1002/adma.201203422
15. Nie, R.; Miao, M.; Du, W.; Shi, J.; Liu, Y.; Hou, Z. Selective Hydrogenation of C Bond over N-Doped Reduced Graphene Oxides Supported Pd Catalyst Appl. Catal., B 2016, 180, 607-613 10.1016/j.apcatb.2015.07.015
16. Guo, D.; Shibuya, R.; Akiba, C.; Saji, S.; Kondo, T.; Nakamura, J. Active Sites of Nitrogen-Doped Carbon Materials for Oxygen Reduction Reaction Clarified Using Model Catalysts Science 2016, 351, 361 10.1126/science.aad0832
17. Cui, H. J.; Zhen, Z.; Jia, D. Z. Heteroatom-Doped Graphene as Electrocatalysts for Air Cathodes Mater. Horiz. 2017, 4, 7-19 10.1039/C6MH00358C
18. Wood, K. N.; O'Hayre, R.; Pylypenko, S. Recent Progress on Nitrogen/Carbon Structures Designed for Use in Energy and Sustainability Applications Energy Environ. Sci. 2014, 7, 1212-1249 10.1039/c3ee44078h
19. Zahoor, A.; Christy, M.; Hwang, Y. J.; Lim, Y. R.; Kim, P.; Nahm, K. S. Improved Electrocatalytic Activity of Carbon Materials by Nitrogen Doping Appl. Catal., B 2014, 147, 633-641 10.1016/j.apcatb.2013.09.043
20. Yang, S.; Peng, L.; Huang, P.; Wang, X.; Sun, Y.; Cao, C.; Song, W. Nitrogen, Phosphorus, and Sulfur Co-Doped Hollow Carbon Shell as Superior Metal-Free Catalyst for Selective Oxidation of Aromatic Alkanes Angew. Chem., Int. Ed. 2016, 55, 4016-4020 10.1002/anie.201600455
21. 2 by Oxygen Functional Groups on Graphene Phys. Chem. Chem. Phys. 2016, 18, 31691-31697 10.1039/C6CP06665H
22. 2S ACS Catal. 2013, 3, 862-870 10.1021/cs300791j
23. Fujita, S.-I.; Yamada, K.; Katagiri, A.; Watanabe, H.; Yoshida, H.; Arai, M. Nitrogen-Doped Metal-Free Carbon Catalysts for Aerobic Oxidation of Xanthene Appl. Catal., A 2014, 488, 171-175 10.1016/j.apcata.2014.09.049
24. Lin, Y.; Su, D. Fabrication of Nitrogen-Modified Annealed Nanodiamond with Improved Catalytic Activity ACS Nano 2014, 8, 7823-7833 10.1021/nn501286v
25. Ma, Z.; Zhang, H.; Yang, Z.; Ji, G.; Yu, B.; Liu, X.; Liu, Z. Mesoporous Nitrogen-Doped Carbons with High Nitrogen Contents and Ultrahigh Surface Areas: Synthesis and Applications in Catalysis Green Chem. 2016, 18, 1976-1982 10.1039/C5GC01920F
26. Dhakshinamoorthy, A.; Primo, A.; Concepction, P.; Alvaro, M.; Garcia, H. Doped Graphene as a Metal-Free Carbocatalyst for the Selective Aerobic Oxidation of Benzylic Hydrocarbons, Cyclooctane and Styrene Chem.-Eur. J. 2013, 19, 7547-7554 10.1002/chem.201300653
27. Rocha, R. P.; Goncalves, A. G.; Pastrana-Martinez, L. M.; Bordoni, B. C.; Soares, O.; Órfaiâo, J. J. M.; Faria, J. L.; Figueiredo, J. L.; Silva, A. M. T.; Pereira, M. F. R. Nitrogen-Doped Graphene-Based Materials for Advanced Oxidation Processes Catal. Today 2015, 249, 192-198 10.1016/j.cattod.2014.10.046
28. Kim, H.; Lee, K.; Woo, S. I.; Jung, Y. On the Mechanism of Enhanced Oxygen Reduction Reaction in Nitrogen-Doped Graphene Nanoribbons Phys. Chem. Chem. Phys. 2011, 13, 17505-17510 10.1039/c1cp21665a
29. Long, J. L.; Xie, X. Q.; Xu, J.; Gu, Q.; Chen, L.; Wang, X. Nitrogen-Doped Graphene Nanosheets as Metal-Free Catalysts for Aerobic Selective Oxidation of Benzylic Alcohols ACS Catal. 2012, 2, 622-631 10.1021/cs3000396
30. Lin, Y. M.; Pan, X. L.; Qi, W.; Zhang, B.; Su, D. S. Nitrogen-Doped Onion-like Carbon: A Novel and Efficient Metal-Free Catalyst for Epoxidation Reaction J. Mater. Chem. A 2014, 2, 12475-12483 10.1039/C4TA01611D
31. Tang, S.; Cao, Z. Adsorption of Nitrogen Oxides on Graphene and Graphene Oxides: Insights from Density Functional Calculations J. Chem. Phys. 2011, 134 044710 10.1063/1.3541249
32. 2 from Flue Gases by N-Doped Activated Carbon Powders and Fibres Carbon 2003, 41, 1925-1932 10.1016/S0008-6223(03)00180-5
33. Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
34. Kresse, G.; Furthmuller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
35. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
36. Pawlowski, P. M.; Okimoto, S. R.; Tao, F. M. Structure and Stability of Sulfur Trioxide-Ammonia Clusters with Water: Implications on Atmospheric Nucleation and Condensation J. Phys. Chem. A 2003, 107, 5327-5333 10.1021/jp034531w
37. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953-17979 10.1103/PhysRevB.50.17953
38. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775 10.1103/PhysRevB.59.1758
39. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799 10.1002/jcc.20495
40. Fuente, E.; Menendez, J. A.; Diez, M. A.; Suarez, D.; Montes-Moran, M. A. Infrared Spectroscopy of Carbon Materials: A Quantum Chemical Study of Model Compounds J. Phys. Chem. B 2003, 107, 6350-6359 10.1021/jp027482g
41. Lide, D. R. Handbook of Chemistry and Physics; CRC Press, 2003.
42. Henkelman, G.; Jónsson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points J. Chem. Phys. 2000, 113, 9978-9985 10.1063/1.1323224
43. 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 10.1063/1.1329672
44. Hornekaer, L.; Rauls, E.; Xu, W.; Sijivancanin, Z.; Otero, R.; Stensgaard, I.; Lægsgaard, E.; Hammer, B.; Besenbacher, F. Clustering of Chemisorbed H(D) Atoms on the Graphite (0001) Surface due to Preferential Sticking Phys. Rev. Lett. 2006, 97 186102 10.1103/PhysRevLett.97.186102
45. Huang, L. F.; Ni, M. Y.; Zheng, X. H.; Zhou, W. H.; Li, Y. G.; Zeng, Z. Ab Initio Simulations of the Kinetic Properties of the Hydrogen Monomer on Graphene J. Phys. Chem. C 2010, 114, 22636-22643 10.1021/jp109160c
46. Tuckerman, M. E. Ab Initio Molecular Dynamics: Basic Concepts, Current Trends and Novel Applications J. Phys.: Condens. Matter 2002, 14, R1297-R1355 10.1088/0953-8984/14/50/202
47. Born, M.; Oppenheimer, R. Quantum Theory of Molecules Ann. Phys. 1927, 389, 457-484 10.1002/andp.19273892002
48. 2-Hybridized Carbon as a Superior Catalyst for Selective Oxidation Angew. Chem., Int. Ed. 2013, 52, 2109-2113 10.1002/anie.201207918
49. 2 Carbon Catalysts ACS Catal. 2014, 4, 1261-1266 10.1021/cs500062s
50. 2 Oxidation RSC Adv. 2016, 6, 86316-86323 10.1039/C6RA17349G
51. Wang, J.; Huang, R.; Zhang, Y.; Diao, J.; Zhang, J.; Liu, H.; Su, D. Nitrogen-Doped Carbon Nanotubes as Bifunctional Catalysts with Enhanced Catalytic Performance for Selective Oxidation of Ethanol Carbon 2017, 111, 519-528 10.1016/j.carbon.2016.10.038
52. Wang, H. B.; Maiyalagan, T.; Wang, X. Review on Recent Progress in Nitrogen-Doped Graphene: Synthesis, Characterization, and Its Potential Applications ACS Catal. 2012, 2, 781-794 10.1021/cs200652y
53. Torricelli, F.; Kovacs-Vajna, Zs. M.; Colalongo, L. The Role of the Density of States o the Hole Mobility of Disordered Organic Semiconductors Org. Electron. 2009, 10, 1037-1040 10.1016/j.orgel.2009.05.013
54. Baranovskii, S. D. Theoretical Description of Charge Transport in Disordered Organic Semiconductors Phys. Status Solidi B 2014, 251, 487-525 10.1002/pssb.201350339
55. Duan, X.; Ao, Z.; Sun, H.; Indrawirawan, S.; Wang, Y.; Kang, J.; Liang, F.; Zhu, Z. H.; Wang, S. Nitrogen-Doped Grapheen for Generation and Evolution of Reactive Radicals by Metal-Free Catalysis ACS Appl. Mater. Interfaces 2015, 7, 4169-4178 10.1021/am508416n
56. Bader, R. Atoms in Molecules: A Quantum Theory; Oxford University Press, 1994.
57. 2 Capture on Graphene via N, S Dual-Doping Appl. Surf. Sci. 2017, 399, 420-425 10.1016/j.apsusc.2016.11.157