Are deposited bimetallic clusters more effective for SO3 decomposition a systematic study using first principles theory

Journal of Physical Chemistry C

Volumn 116, Issue 48, 2012, Pages 25594-25601

  Nigam, Sandeep ^a   Majumder, Chiranjib ^a  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINA; ALUMINUM OXIDE; BINARY ALLOYS; CALCULATIONS; CHARGE TRANSFER; MOLECULES; OLIGOMERS;

BIMETALLIC CLUSTERS; COMPARATIVE STUDIES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FIRST-PRINCIPLES THEORY; HIGHER EFFICIENCY; PSEUDOPOTENTIAL APPROACH; SPIN-POLARIZED DENSITY FUNCTIONAL THEORY; THERMOCHEMICAL CYCLES;

DENSITY FUNCTIONAL THEORY;

EID: 84870851736     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp308154p     Document Type: Article

References (38)

1. Bamberger, C. E.; Richardson, D. M. Cryogenics 1976, 16 (4) 197-208
2. O'Keefe, D.; Allen, C.; Besenbruch, G. Int. J. Hydrogen Energy 1982, 7 (5) 831-892
3. Norman, J. H.; Mysels, K. J.; Sharp, R.; Williamson, D. Int. J. Hydrogen Energy 1982, 7, 545-556
4. Brown, N. R.; Revankar, S. T. Int. J. Hydrogen Energy 2012, 37, 2685-2698
5. Dokiya, M.; Kameyama, T.; Fukuda, K.; Kotera, Y. Bull. Chem. Soc. Jpn. 1977, 50 (10) 2657-2660
6. Tagawa, H.; Endo, T. Int. J. Hydrogen Energy 1989, 14, 11-17
7. Petkovic, L. M.; Ginosar, D. M.; Rollins, H. W.; Burch, K. C.; Pinhero, P. J.; Farrell, H. H. Appl. Catal., A: Gen. 2008, 338, 27-36
8. Ginosar, D. M.; Anderson, R. P.; Glenn, A. W. Presented at the AIChE Spring Meeting, Cincinnati, OH, Oct 30-Nov 4, 2005.
9. Sergey, R. N.; Daniel, G. M.; Petkovic, L. M.; Farrell, H. H. Catal. Today 2009, 139, 291-298
10. Banerjee, A.; Pai, M.; Bhattacharya, K.; Tripathi, A.; Kamble, V.; Bharadwaj, S.; Kulshreshtha, S. K. Int. J. Hydrogen Energy 2008, 33 (1) 319-326
11. Kim, T.-H.; Gong, G.-T.; Lee, B. G.; Lee, K.-Y.; Jeon, H.-Y.; Shin, C.-H.; Kim, H.; Jung, K.-D. Appl. Catal., A: Gen. 2006, 305, 39-45
12. Ginosar, D. M.; Rollins, H. W.; Petkovic, L. M.; Burch, K. C.; Rush, M. J. Int. J. Hydrogen Energy 2009, 34 (9) 4065-4073
13. Banerjee, A. M.; Pai, M. R.; Meena, S. S.; Tripathi, A. K.; Bharadwaj, S. R. Int. J. Hydrogen Energy 2011, 36 (8) 4768-4780
14. Abimanyu, H.; Jung, K.-D.; Jun, K.-W.; Kim, J.; Yoo, K. S. Appl. Catal., A: Gen. 2008, 343, 134-141
15. Karagiannakis, G.; Agrafiotis, C. C.; Zygogianni, A.; Pagkoura, C.; Konstandopoulos, A. G. Int. J. Hydrogen Energy 2011, 36 (4) 2831-2844
16. Barbarossa, V.; Brutti, S.; Diamanti, M.; Sau, S.; De Maria, G. Int. J. Hydrogen Energy 2006, 31, 883-890
17. Pergolese, B.; Muniz-Miranda, M.; Bigotto, A. Chem. Phys. Lett. 2007, 438, 290-293
18. Zea, H.; Lester, K.; Datye, A. K.; Rightor, E.; Gulotty, R.; Waterman, W.; Smith, M. Appl. Catal., A: Gen. 2005, 282, 237-245
19. Sheth, P. A.; Neurock, M.; Smith, C. M. J. Phys. Chem. B 2005, 109, 12449-12466
20. Khan, N. A.; Uhl, A.; Shaikhutdinov, S.; Freund, H. J. Surf. Sci. 2006, 600, 1849-1853
21. Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169-11186
22. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892-7895
23. Blochl, P. E. Phys. Rev. B 1994, 50, 17953-17979
24. Kresse, G.; Joubert, J. Phys. Rev. B 1999, 59, 1758-1775
25. Perdew, J. P.; Chevary, J. A.; Vosko, S. K.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhias, C. Phys. Rev. B 1992, 46, 6671-6687
26. Thompson, P.; Cox, D. E.; Hastings, J. B. J. Appl. Crystallogr. 1987, 20, 79-83
27. Hinnemann, B.; Carter, E. A. J. Phys. Chem. C 2007, 111, 7105-7126
28. Kresse, G.; Furthmuller, J. VASP the Guide. Available from http://cms.mip.univie.ac.at/VASP.
29. Verdozzi, C.; Jennison, D. R.; Schultz, P. A.; Sears, M. P. Phys. Rev. Lett. 1999, 82, 799-802
30. Carrasco, J.; Gomes, J. R. B.; Illas, F. Phys. Rev. B 2004, 69, 0641161-0641163
31. Nigam, S.; Majumder, C. Int. J. Hydrogen Energy 2012, 37 (4) 3645-3651
32. Gronbeck, H.; Hellman, A.; Gavrin, A. J. Phys. Chem. A 2007, 111, 6062-6067
33. Futschek, T.; Marsman, M.; Hafner, J. J. Phys.: Condens. Matter 2005, 17, 5927-5963
34. Nigam, S.; Majumder, C. J. Phys. Chem. C 2012, 116, 2863-2871
35. Nigam, S.; Majumder, C. Langmuir 2010, 26, 18776-18787
36. Nigam, S.; Majumder, C. Chem. Phys. Lett. 2012, 537, 69-74
37. Bader, R. Atoms in Molecules: A Quantum Theory; Oxford University Press: New York, 1990.
38. Henkelman, G.; Arnaldsson, A.; Jόnsson, H. Comput. Mater. Sci. 2006, 36, 254-360