Adsorption of NH3, NO2 and NO on copper-aluminate catalyst: An ab initio density functional study

Theoretical Chemistry Accounts

Volumn 109, Issue 4, 2003, Pages 190-194

  Yin, Xilin ^a,b   Han, Huanmei ^b   Kubo, Momoji ^b   Miyamoto, Akira ^b  

^a QUEEN S UNIVERSITY   (Canada)

^b TOHOKU UNIVERSITY   (Japan)

Author keywords

Adsorption; Copper aluminate; Density functional calculations; Surface CuAl2O4

Indexed keywords

ALUMINUM DERIVATIVE; AMMONIA; COPPER COMPLEX; NITRIC OXIDE; NITROGEN DIOXIDE;

AB INITIO CALCULATION; ADSORPTION; ARTICLE; CATALYST; CHEMICAL BOND; ENERGY; HIGH TEMPERATURE; MOLECULAR BIOLOGY; MOLECULAR INTERACTION; SURFACE PROPERTY;

EID: 0038142823     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-002-0404-4     Document Type: Article

References (21)

1. Chi Y, Chuang SSC (2000) J Catal 190:75, and references therein
2. Kim TW, Kang M, Koh HL, Kim KL (2001) J Chem Eng Jpn 3:221
3. Kim TW, Song MW, Koh HL, Kim KL (2001) Appl Catal 210:35
4. Shimizu K, Maeshima H, Satsuma A, Hattori T (1998) Appl Catal B 18:163
5. Shimizu K, Maeshima H, Yoshida H, Satsuma A, Hattori T (2000) Phys Chem Chem Phys 2:2435
6. Shimizu K, Kawabata H, Maeshima H, Satsuma A, Hattori T (2000) J Phys Chem B 104:2885
7. Severino F, Brito JL, Laine J, Fierro JLG, Agudo AL (1998) J Catal 177:82
8. Gang L, van Grondelle J, Anderson BG, van Santen RA (1999) J Catal 186:100
9. MSI (1996) Dsolid user guide. MSI, San Diego
10. Yin X, Han H, Endou A, Kubo M, Teraishi K, Chatterjee A, Miyamoto A (1999) J Phys Chem B 103:1263
11. Yin X, Fahmi A, Han H, Endou A, Ammal SSC, Kubo M, Teraishi K, Miyamoto A (1999) J Phys Chem B 103:3218
12. Yin X, Han H, Gunji I, Endou A, Ammal SSC, Kubo M, Miyamoto A (1999) J Phys Chem B 103:4701
13. Yin X, Han H, Miyamoto A (2000) Phys Chem Chem Phys 2:4243
14. Yin X, Han H, Miyamoto A (2001) J Mol Model 7:207
15. Yin X, Han H, Miyamoto A (2002) Phys Chem Chem Phys (submitted)
16. Kohn W, Sham LJ (1965) Phys Rev A 140:1133
17. Vosko SH, Wilk L, Nusair M (1980) Can J Phys 58:1200
18. Gordon MS, Binkley JS, Pople JA, Pietro WJ, Hehre WJ (1982) J Am Chem Soc 104:2797
19. Francl MM, Pietro WJ, Hehre WJ, Binkley JS, Gordon MS, Defrees DJ, Pople JA (1982) J Chem Phys 77:3654
20. Frisch MJ, Pople JA, Binkley JS (1984) J Chem Phys 80:3265
21. Lide DR (ed) (1993) Handbook of chemistry and physics, 74th edn. CRC, Boca Raton, FL (reprinted from: 1984 Kagaku Benran, 3rd edn, vol II)