A theoretical study of the interaction of hydrogen and oxygen with palladium or gold adsorbed on pyridine-like nitrogen-doped graphene

ChemPhysChem

Volumn 15, Issue 18, 2014, Pages 4042-4048

  Rangel, Eduardo ^a,b   Magana, Luis Fernando ^a   Sansores, Luis Enrique ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^b UNIVERSIDAD AUTÓNOMA DEL ESTADO DE HIDALGO   (Mexico)

Author keywords

Adsorption; Density functional calculations; Gold; Graphene; Palladium

Indexed keywords

GOLD; GRAPHITE; HYDROGEN; NITROGEN; OXYGEN; PALLADIUM; PYRIDINE; PYRIDINE DERIVATIVE;

ADSORPTION; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; SURFACE PROPERTY;

ADSORPTION; GOLD; GRAPHITE; HYDROGEN; MODELS, CHEMICAL; MODELS, MOLECULAR; NITROGEN; OXYGEN; PALLADIUM; PYRIDINES; SURFACE PROPERTIES;

EID: 84915819020     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201402532     Document Type: Article

References (42)

1. Z. M. Ao, F. M. Peeters, J. Phys. Chem. C 2010, 114, 14503-14509.
2. V. B. Parambhath, R. Nagar, S. Ramaprabhu, Langmuir 2012, 28, 7826-7833.
3. H. Gao, L. Song, W. Guo, L. Huang, D. Yang, F. Wang, Y. Zuo, X. Fan, Z. Liu, W. Gao, R. Vajtai, K. Hackenberg, P. M. Ajayan, Carbon 2012, 50, 4476-4482.
4. H. Wang, T. Maiyalagan, X. Wang, ACS Catal. 2012, 2, 781-794.
5. Y. Shao, S. Zhang, M. H. Engelhard, G. Li, G. Shao, Y. Wang, J. Liu, I. A. Aksay, Y. Lin, J. Mater. Chem. 2010, 20, 7491-7496.
6. http://pubs.acs.org/action/doSearch?ContribStored=Qu%2C+L, http://pubs.acs.org/action/doSearch?ContribStored=Liu%2C+Y, http://pubs.acs.org/action/doSearch?ContribStored=Baek%2C+J, http://pubs.acs.org/action/doSearch?ContribStored=Dai%2C+L. ACS Nano 2010, 4, 1321-1326.
7. D. Deng, X. Pan, L. Yu, Y. Cui, Y. Jiang, J. Qi, Chem. Mater. 2011, 23, 1188-1193.
8. D. Usachov, O. Vilkov, A. Grüneis, D. Haberer, A. Fedorov, V. K. Adamchuk, A. B. Preobrajenski, P. Dudin, A. Barinov, M. Oehzelt, C. Laubschat, D. V. Vyalikh, Nanolett. 2011, 11, 5401-5407.
9. D. Sen, R. Thapa, K. K. Chattopadhyay, ChemPhysChem 2014, 15, 2542-2549.
10. D. W. Boukhvalov, Y. W. Son, R. S. Ruoff, ACS Catal. 2014, 4, 2016-2021.
11. S. H. Noh, D. H. Kwak, M. H. Seo, T. Ohsaka, B. Han, Electrochim. Acta, 2014, 140, 225-231.
12. L. Ma, J. M. Zhang, K. W. Xu, Appl. Surf. Sci. 2014, 292, 921-927.
13. X. K. Kong, Q. W. Chen, Z. Y. Lun, ChemPhysChem 2014, 15, 344-350.
14. E. Rangel, E. Sansores, Int. J. Hydrogen Energ. 2014, 39, 6558-6566.
15. J. M. Campos-Martin, G. Blanco-Brieva, J. L. Fierro, Angew. Chem. Int. Ed. Angew Chem. Int. Ed. 2006, 45, 6962-6984.
16. E. Rangel, L. F. Magana, L. E. Sansores, G. J. Vázquez, Mater. Res. Soc. Symp. Proc. 2012, 1451, 69-74.
17. S. Chinta, J. H. Lunsford, J. Catal. 2004, 225, 249-255.
18. R. Arrigo, M. E. Schuster, S. Abate, S. Wrabetz, K. Amakawa, D. Teschner, M. Freni, G. Centi, S. Perathoner, M. Hävecker, R. Schlögl, ChemSusChem 2014, 7, 179-194.
19. D. D. Eley, E. K. Rideal, Nature 1940, 146, 401-402.
20. I. Langmuir, Trans. Faraday Soc. 1922, 17, 621-654.
21. Z. Luo, S. Lim, Z. Tian, J. Shang, L. Lai, B. MacDonald, J. Mater. Chem. 2011, 21, 8038-8044
22. J. A. Rodríguez-Manzo, O. Cretu, F. Banhart, ACS Nano 2010, 4, 3422-3428.
23. D. Sen, R. Thapa, K. K. Chattopadhyay, Int. J. Hydrogen Energ. 2013, 38, 3041-3049.
24. G. J. Kubas, Acc. Chem. Res. 1988, 21, 120-128.
25. H. C. Andersen, J. Chem. Phys. 1980, 72, 2384-2393.
26. D. G. Barton, S. G. Podkolzin, J. Phys. Chem. B 2005, 109, 2262-2274.
27. B. Njegic, M. S. Gordon, J. Chem. Phys. 2008, 129, 124705.
28. A. M. Joshi, W. N. Delgass, K. T. Thomson, J. Phys. Chem. B 2005, 109, 22392-22406.
29. R. Todorovic, R. J. A. Meyer, Catal. Today 2011, 160, 242-248.
30. R. G. Parr, W. Yang, Density-functional theory of atoms and molecules, Oxford University Press, Oxford, 1989, pp. 127-133.
31. D. Marx, J. Hutte in Modern methods and algorithms of quantum chemistry, Vol. 1 (Ed.: J. Grotendorst), NIC Series, John von Neumann Institute for Computing, Jülich, 2000, pp. 301-349..
32. P. Giannozzi, F. de Angelis, R. J. Car, J. Chem. Phys. 2004, 120, 5903-5915.
33. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. De Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, J. Phys. Condens. Matter 2009, 21, 395502-395519.
34. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865-3868.
35. N. Troullier, J. L. Martíns, Phys. Rev. B 1991, 43, 1993-2006.
36. X. Gonze, P. Kackell, M. Scheffler, Phys. Rev. B 1990, 41, 12264-12267.
37. H. J. Monkhorst, J. D. Pack, Phys. Rev. B 1976, 13, 5188-5192.
38. CRC Handbook of chemistry and physics, (Ed.: D. R. Lide), FL, Boca Raton, 2000, pp. 9-16.
39. M. Elango, R. Parthasarathi, V. Sabramanian, C. N. Ramachandran, N. Sathyamurthy, J. Phys. Chem. A 2006, 110, 6294-6300.
40. J. Koput, J. Mol. Spectrosc. 1986, 115, 438-441.
41. C. Kittel, Introduction to Solid State Physics, 7edth edWiley, New York, 1986, pp. 23-24.
42. Gaussian 09, Revision A.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, . Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.