Competitive adsorption of CO2 and H2O molecules on the BaO (100) surface: A first-principle study

Bulletin of the Korean Chemical Society

Volumn 32, Issue 3, 2011, Pages 988-992

  Kwon, Soonchul ^a   Lee, Wang Ro ^b   Lee, Hanna ^c   Kim, Jhoon ^d   Lee, Hanlim ^d  

^a Georgia Institute of Technology   (United States)

^b Chonbuk National University   (South Korea)

^c Gwangju Institute of Science and Technology (GIST)   (South Korea)

^d Yonsei University   (South Korea)

Author keywords

Adsorption; BaO; CO2; Density functional theory; H2O

Indexed keywords

A-DENSITY; ADSORPTION ENERGIES; ADSORPTION PROPERTIES; BAO; BARIUM OXIDES; CO2; COMPETITIVE ADSORPTION; DENSITY FUNCTIONALS; FIRST-PRINCIPLE STUDY; H2O; HIGH REACTIVITY; MINERAL SORBENTS; MOLECULAR REACTIONS; OXYGEN SITE; QUANTUM-MECHANICAL CALCULATION; STRONG INTERACTION;

BARIUM; CHARGE TRANSFER; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; GAS PLANTS; ION EXCHANGE; MOLECULES; OXYGEN; QUANTUM THEORY;

ADSORPTION;

EID: 79953248777     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.5012/bkcs.2011.32.3.988     Document Type: Article

References (19)

1. International Energy Agency OECD/IEA, Paris. 2002a.
2. Plaza, M. G.; Pevida, C.; Arenillas, A.; Rubiera, F.; Pis, J. J. Fuel 2007, 86, 2204.
3. Meisen, A.; Shuai, X. S. Energy Conversion and Management 1997, 38, S37.
4. Niswander, R. H.; Edwards, D. J.; Dupart, M. S.; Tse, J. P. Separation Science and Technology 1993, 28, 565.
5. Veawab, A.; Tontiwachwuthikul, P.; Chakma, A. Industrial & Engineering Chemistry Research 1999, 38, 3917.
6. Freund, H. J.; Roberts, M. W. Surface Science Reports 1996, 25, 225.
7. Li, G.; Xiao, P.; Webley, P.; Zhang, J.; Singh, R.; Marshall, M. Adsorption-Journal of the International Adsorption Society 2008, 14, 415.
8. Na, B. K.; Koo, K. K.; Eum, H. M.; Lee, H.; Song, H. K. Korean Journal of Chemical Engineering 2001, 18, 220.
9. Broqvist, P.; Gronbeck, H.; Fridell, E.; Panas, I. Journal of Physical Chemistry B 2004, 108, 3523.
10. Karlsen, E. J.; Nygren, M. A.; Pettersson, L. G. M. Journal of Physical Chemistry B 2003, 107, 7795.
11. Tutuianu, M.; Inderwildi, O. R.; Bessler, W. G.; Warnatz, J. Journal of Physical Chemistry B 2006, 110, 17484.
12. Broqvist, P.; Panas, I.; Gronbeck, H. Journal of Physical Chemistry B 2005, 109, 15410.
13. Broqvist, P.; Panas, I.; Fridell, E.; Persson, H. Journal of Physical Chemistry B 2002, 106, 137.
14. Gronbeck, H. Journal of Physical Chemistry B 2006, 110, 11977.
15. Perdew, J. P.; Burke, K.; Ernzerhof, M. Chemical Applications of Density-Functional Theory 1996, 629, 453.
16. 3 Accelrys, Inc.: San Diego 2005.
17. Perdew, J. P.; Burke, K.; Ernzerhof, M. Physical Review Letters 1996, 77, 3865.
18. Kwon, S.; Hwang, J.; Lee, H.; Lee, W. R. Bulletin of the Korean Chemical Society 2010, 31, 2219.
19. Odelius, M. Physical Review Letters 1999, 82, 3919.