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reaction rates for zeolite-catalysed reactions. The problem of vdW forces with DFT
calculations is in part solved. In heterogeneous catalysis, only for very few reactions
is the mechanism known in detail. Well understood are ammonia synthesis and the
hydrogenation of ethylene. The industrial Envinox process has also been investi-
gated in great detail [
188
-
191
]. On the force field level there is a need for force fields
that can describe interactions between hydrocarbons and Brønsted acid sites. Such
force fields have to be parametrised against accurate quantum mechanical calcula-
tions because experimental data are hard to obtain. Reliable approaches are required
to calculate diffusion coefficients for slowly diffusing molecules such as aromatics
which are difficult to obtain directly from classical MD simulations. On the contin-
uum level, the description of multi-component diffusion can be improved by
accounting for strong adsorption sites by using, for example, the effective medium
approximation by Coppens and co-workers [
192
]. Therefore, modelling of catalysed
heterogeneous reactions will be an active field of research in the future.
References
1. Kohn W, Sham LS (1965) Self-consistent equations including exchange and correlation
effects. Phys Rev A 140:1133-1138
2. Kohanoff J (2006) Electronic structure calculations for solids and molecules: theory and
computational methods. Cambridge University Press, Cambridge
3. Martin RM (2008) Electronic structure: basic theory and practice methods. Cambridge
University Press, Cambridge
4. Szabo A, Ostlund NS (1996) Modern quantum chemistry: an introduction to advanced
electronic structure theory. Dover Publications, Mineola, NY
5. Helgaker T, Jørgensen P, Olsen J (2002) Molecular electronic theory. John Wiley & Sons,
New York
6. Shavitt I, Bartlett RJ (2009) Many-body methods in chemistry and physics: MBPT and
coupled cluster theory. Cambridge University Press, Cambridge
7. Truhlar DG, Steckler R, Gordon MS (1987) Potential energy surfaces for polyatomic
reaction dynamics. Chem Rev 87:217-236
8. Pu J, Gao J, Truhlar DG (2006) Multidimensional tunnelling, recrossing, and the transmis-
sion coefficient for enzymatic reactions. Chem Rev 106:3140-3169
9. Gao J, Truhlar DG (2002) Quantum mechanical methods for enzyme kinetics. Ann Rev Phys
Chem 53:467-505
10. Peters B, Heyden A, Bell AT, Chakraborty A (2004) A growing string method for determin-
ing transition states: comparison to the nudged elastic band and string methods. J Chem Phys
120:7877-7886
11. Heyden A, Bell AT, Keil FJ (2005) Efficient methods for finding transition states in chemical
reactions: comparison of improved dimer method and partitioned rational function optimi-
zation method. J Chem Phys 123:224101-1/14
12. Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B
47:558-561
13. Shao Y et al (2006) Advances in methods and algorithms in a modern quantum chemistry
program package. Phys Chem Chem Phys 8:3172-3191
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