Effect of confinement on chemical reactions

Adsorption

Volumn 11, Issue 1 SUPPL., 2005, Pages 349-354

  Santiso, Erik E ^a   George, Aaron M ^b   Sliwinska Bartkowiak, Malgorzata ^c   Nardelli, Marco Buongiorno ^b,d   Gubbins, Keith E ^a  

^a North Carolina State University   (United States)

^b NORTH CAROLINA STATE UNIVERSITY   (United States)

^c ADAM MICKIEWICZ UNIVERSITY   (Poland)

^d OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

Chemical reactions; Confinement; Density functional theory; Porous carbon

Indexed keywords

ALDEHYDES; COMPUTER SIMULATION; ISOMERIZATION; MOLECULAR DYNAMICS; MOLECULES; PORE SIZE; RATE CONSTANTS;

CONFINEMENT; DENSITY FUNCTIONAL THEORY; POROUS CARBON;

REACTION KINETICS;

EID: 25144518361     PISSN: 09295607     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10450-005-5949-9     Document Type: Conference Paper

References (31)

1. Arnold, B.R., V. Balaji, and J. Michl, "Structure of Matrix-Isolated s-Cis-1,3-Butadiene From Polarized IR Spectra: A Closer Look," J. Am. Chem. Soc., 112, 1808-1812 (1990).
2. Banerjee, A., N. Adams, J. Simons, and R. Shepard, "Search for Stationary Points on Surfaces," J. Phys. Chem., 89, 52-57 (1985).
3. Bauerfeldt, G.F., L.M.M. de Albuquerque, G. Arbilla, and E.C. da Silva, J. Mol. Struct. Theochem, 580, 147-160 (2002).
4. Becke, A.D., "Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior," Phys. Rev. A, 38, 3098-3100 (1988).
5. Billeter, S.R., A. Curioni, and W. Andreoni, "Efficient Linear Scaling Geometry Optimization and Transition-State Search for Direct Wavefunction Optimization Schemes in Density Functional Theory Using a Plane-Wave Basis," Comp. Mater. Sci., 27, 437-445 (2003).
6. Byl, O., P. Kondratyuk, and J.T. Yates, Jr., "Adsorption and Dimerization of NO Inside Single-Walled Carbon Nanotubes-An Infrared Spectroscopic Study," J. Phys. Chem. B, 107, 4277-4279 (2003).
7. Carreira, L.A., "Determination of the Torsional Potential Function of 1,3-Butadiene," J. Chem. Phys., 62, 3851-3854 (1975).
8. Choi, C.H., M. Kertesz, and A. Karpfen, "Limitations of Current Density Functional Theories for the Description of Partial π-Bond Breaking," Chem. Phys. Lett., 276, 266-268 (1997).
9. CPMD, Copyright IBM Corp. 1990-2003, Copyright MPI für Festkörperforschung Stuttgart 1997-2001, http://www.cpmd.org
10. De Maré, G.R., Y.N. Panchenko, and J.V. Auwera, J. Phys. Chem. A, 101, 3998-4004 (1997).
11. Engeln, R., D. Consalvo, and J. Reuss, "Evidence for a Gauche Minor Conformer of 1,3-Butadiene," Chem. Phys., 160, 427-433 (1992).
12. Fisher, J.J. and J. Michl, "s-Cis vs. Gauche 1,3-butadiene: Evidence for Planarity From Polarized Matrix-Isolation IR Spectroscopy," J. Am. Chem. Soc., 109, 1056-1059 (1987).
13. Guyer, D.R., W.F. Polik, and C.B. Moore, J. Chem. Phys., 92, 3453-3470 (1990).
14. 2 Reaction," J. Phys. Chem. B, 106, 1921-1925 (2002).
15. Henkelman, G., B.P. Uberuaga, and Hannes Jónsson, "A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths," J. Chem. Phys., 113, 9901-9904, (2000).
16. Humprey, W., A. Dalke, and K. Schulten, "VMD - Visual Molecular Dynamics," J. Molec. Graphics, 14, 33-38 (1996).
17. Jónsson, H., G. Mills, and K.W. Jacobsen, "Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions," in Classical and Quantum Dynamics in Condensed Phase Simulations, B.J. Berne, G. Ciccotti, and D.F. Coker (Eds.), pp. 385-404, World Scientific, Singapore, 1998.
18. Lee, C., W. Yang, and R.G. Parr, "Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density," Phys. Rev. B, 37, 785-789 (1988).
19. Lipnick, R.L. and E.W. Garbisch, Jr., "Conformational Analysis of 1,3-Butadiene," J. Am. Chem. Soc., 95, 6370-6375 (1973).
20. Mills, G., H. Jónsson, and G.K. Schenter, "Reversible Work Transition-State Theory: Application to Dissociative Adsorption of Hydrogen," Surf. Sci., 324, 305-337 (1995).
21. Murcko, M.A., H. Castejón, and K.B. Wiberg, "Carbon-Carbon Rotational Barriers in Butane, 1-Butene and 1,3-Butadiene," J. Phys. Chem., 100, 16162-16168 (1996).
22. PWSCF, S. Baroni, A. Dal Corso, S. de Gironcoli, and P. Giannozzi, http://www.pwscf.org
23. Sancho-García, J.C., A.J. Pérez-Jiménez, J.M. Pérez-Jordá, and F. Moscardó, "Torsional Potential of 1,3-Butadiene: Ab Initio Calculations," Mol. Phys., 99, 47-51 (2001a).
24. 2) Rotation in Butadiene by Density Functionals," J. Phys. Chem. A, 105, 11541-11548 (2001b).
25. Squillacote, M.E., R.S. Sheridan, O.L. Chapman, and F.A.L. Anet, "Planar s-Cis-1,3-butadiene,"J. Am. Chem. Soc., 101, 3657-3659 (1979).
26. 3 in Carbon Micropores," J. Chem. Phys., 114, 1851-1859 (2001a).
27. Turner, C.H., J. Pikunic, and K.E. Gubbins, "Influence of Chemical and Physical Surface Heterogeneity on Chemical Reaction Equilibria in Carbon Micropores," Mol. Phys., 99, 1991-2001 (2001b).
28. Turner, C.H., J.K. Brennan, J.K. Johnson, and K.E. Gubbins, "Effect of Confinement by Porous Materials on Chemical Reaction Kinetics," J. Chem. Phys., 116, 2138-2148 (2002a).
29. Turner, C.H., J.K. Brennan, J. Pikunic, and K.E. Gubbins, "Simulation of Chemical Reaction Equilibria and Kinetics in Heterogeneous Carbon Micropores," Appl. Surf. Sci., 196, 366-374 (2002b).
30. Turner, C.H. and K.E. Gubbins, "Effects of Supercritical Clustering and Selective Confinement on Reaction Equilibrium: A Molecular Simulation Study of the Esterification Reaction," J. Chem. Phys., 119, 6057-6067 (2003).
31. Vanderbilt, D., "Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism," Phys. Rev. B, 41, 7892-7895 (1990).