ALKANE CRACKING IN ZEOLITES: AN OVERVIEW OF RECENT MODELING RESULTS
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1 ALKANE RAKING IN ZEOLITES: AN OVERVIEW OF REENT MODELING RESULTS János Ángyán and Drew Parsons Institut für Materialphysik Universität Wien Wien, Austria and Laboratoire de himie théorique Université enri Poincaré Vandœuvre lès Nancy edex, France
2 Outline aag-dassau cracking mechanism
3 Outline aag-dassau cracking mechanism Lessons to draw from experimental results
4 Outline aag-dassau cracking mechanism Lessons to draw from experimental results Alkane physisorption on zeolites
5 Outline aag-dassau cracking mechanism Lessons to draw from experimental results Alkane physisorption on zeolites Why is it important?
6 Outline aag-dassau cracking mechanism Lessons to draw from experimental results Alkane physisorption on zeolites Why is it important? Transition structures
7 Outline aag-dassau cracking mechanism Lessons to draw from experimental results Alkane physisorption on zeolites Why is it important? Transition structures Overview of some ab initio results
8 Outline aag-dassau cracking mechanism Lessons to draw from experimental results Alkane physisorption on zeolites Why is it important? Transition structures Overview of some ab initio results
9 arbocations R R alkanium ion R R R R R R
10 arbocations R R alkanium ion R R R R R R carbenium ion R R R R R R R R
11 arbocations R R alkanium ion R R R R R R carbenium ion R R R R R R R R
12 Alkane species in zeolites R alkane
13 Alkane species in zeolites R alkane bifunctional alkene
14 Alkane species in zeolites R alkane bifunctional alkene Brønsted acid R carbenium
15 Alkane species in zeolites R alkane R 2 Brønsted acid alkanium bifunctional alkene Brønsted acid R carbenium
16 Alkane species in zeolites R alkane R 2 Brønsted acid alkanium bifunctional R / 2 alkene Brønsted acid R carbenium
17 Alkane species in zeolites R alkane R 2 Brønsted acid alkanium bifunctional Lewis acid R / 2 alkene Brønsted acid R carbenium
18 Alkane species in zeolites R alkane R 2 Brønsted acid alkanium bifunctional Lewis acid R / 2 alkene Brønsted acid R carbenium
19 racking mechanisms
20 racking mechanisms Bimolecular
21 racking mechanisms Bimolecular R R 1 R 1 R beta-scission alkene
22 racking mechanisms Bimolecular R R 1 R 1 R beta-scission alkene in mono- and bifunctional catalysts
23 racking mechanisms Bimolecular R R 1 R 1 R beta-scission alkene in mono- and bifunctional catalysts β-scission chain carrier
24 racking mechanisms Bimolecular R R 1 R 1 R beta-scission alkene in mono- and bifunctional catalysts β-scission chain carrier does not work in constrained environment
25 racking mechanisms Bimolecular R R 1 R 1 R beta-scission alkene in mono- and bifunctional catalysts β-scission chain carrier does not work in constrained environment
26 racking mechanisms Bimolecular Monomolecular R R 1 R R 1 R 2 R 1 R R 2 beta-scission desorption alkene alkene in mono- and bifunctional catalysts β-scission chain carrier does not work in constrained environment
27 racking mechanisms Bimolecular Monomolecular R R 1 R R 1 R 2 R 1 R R 2 beta-scission desorption alkene in mono- and bifunctional catalysts alkene in monofunctional catalysts β-scission chain carrier does not work in constrained environment
28 racking mechanisms Bimolecular Monomolecular R R 1 R R 1 R 2 R 1 R R 2 beta-scission desorption alkene in mono- and bifunctional catalysts β-scission chain carrier alkene in monofunctional catalysts cracking or dehydrogenation does not work in constrained environment
29 racking mechanisms Bimolecular Monomolecular R R 1 R R 1 R 2 R 1 R R 2 beta-scission desorption alkene in mono- and bifunctional catalysts β-scission chain carrier does not work in constrained environment alkene in monofunctional catalysts cracking or dehydrogenation at high T, medium-pore zeolites (ZSM-5)
30 Monomolecular cracking (aag-dessau) mechanism 3 3 3
31 Monomolecular cracking (aag-dessau) mechanism exchange 3 3 3
32 Monomolecular cracking (aag-dessau) mechanism dehydrogenation exchange 3 3 3
33 Monomolecular cracking (aag-dessau) mechanism dehydrogenation cracking exchange 3 3 3
34 Monomolecular cracking (aag-dessau) mechanism dehydrogenation cracking exchange 3 3 3
35 Product distribution of propane on ZSM-5 Proton attacks on the central carbon atom: Kwaak, Schachtler, aag, J. atal. 149 (1994) 465.
36 Product distribution of propane on ZSM-5 Proton attacks on the central carbon atom: 3 3 Kwaak, Schachtler, aag, J. atal. 149 (1994) 465.
37 Product distribution of propane on ZSM-5 Proton attacks on the central carbon atom: 3 3 Kwaak, Schachtler, aag, J. atal. 149 (1994) 465.
38 Product distribution of propane on ZSM-5 Proton attacks on the central carbon atom: % Kwaak, Schachtler, aag, J. atal. 149 (1994) 465.
39 Product distribution of propane on ZSM-5 Proton attacks on the central carbon atom: % % Kwaak, Schachtler, aag, J. atal. 149 (1994) 465.
40 Product distribution of propane on ZSM-5 Proton attacks on the central carbon atom: % 63% Almost statistical cleavage of the alkanium ion. Kwaak, Schachtler, aag, J. atal. 149 (1994) 465.
41 Product distribution of i-butane on ZSM-5 Proton attacks the tertiary carbon atom: Ono, Kanae, J. hem. Soc. Faraday Trans. 87 (1991) 663.
42 Product distribution of i-butane on ZSM-5 Proton attacks the tertiary carbon atom: % Ono, Kanae, J. hem. Soc. Faraday Trans. 87 (1991) 663.
43 Product distribution of i-butane on ZSM-5 Proton attacks the tertiary carbon atom: % % Ono, Kanae, J. hem. Soc. Faraday Trans. 87 (1991) 663.
44 Product distribution of i-butane on ZSM-5 Proton attacks the tertiary carbon atom: % % Propene and methane formation is more prevalent than isobutene production. Ono, Kanae, J. hem. Soc. Faraday Trans. 87 (1991) 663.
45 Product distribution of n-butane on ZSM-5 Proton can attack on three different types of bonds: Kranilla, aag, Gates, J. atal. 135 (1992) 115.
46 Product distribution of n-butane on ZSM-5 Proton can attack on three different types of bonds: % 15% Kranilla, aag, Gates, J. atal. 135 (1992) 115.
47 Product distribution of n-butane on ZSM-5 Proton can attack on three different types of bonds: % 17% 17% 15% Kranilla, aag, Gates, J. atal. 135 (1992) 115.
48 Product distribution of n-butane on ZSM-5 Proton can attack on three different types of bonds: % 17% 17% 15% 15% 17% Kranilla, aag, Gates, J. atal. 135 (1992) 115.
49 Product distribution of n-butane on ZSM-5 Proton can attack on three different types of bonds: % 17% 17% 15% 15% 17% In spite of different number of equivalent bonds, each product is formed with the same probability. Kranilla, aag, Gates, J. atal. 135 (1992) 115.
50 Product distribution of n-butane on ZSM-5 Proton can attack on three different types of bonds: % 17% 17% 15% 15% 17% In spite of different number of equivalent bonds, each product is formed with the same probability.larger activation entropy for external bonds compensates for the smaller activation energy for internal bonds. Kranilla, aag, Gates, J. atal. 135 (1992) 115.
51 Monomolecular cracking mechanism: open questions Activation energy?
52 Monomolecular cracking mechanism: open questions Activation energy? Nature of the transition structure(s)?
53 Monomolecular cracking mechanism: open questions Activation energy? Nature of the transition structure(s)? Multiple reaction channels?
54 Monomolecular cracking mechanism: open questions Activation energy? Nature of the transition structure(s)? Multiple reaction channels? Effect of zeolite framework?
55 Monomolecular cracking mechanism: open questions Activation energy? Nature of the transition structure(s)? Multiple reaction channels? Effect of zeolite framework? Alternative mechanisms?
56 Activation energies transition structure E app ZeO n 2n2 E ads E true ZeO... n 2n2 Experimental (apparent) activation energies should be corrected by adsorption energies to obtain intrinsic (true) activation energies.
57 n-hexane cracking Apparent activation energies in different catalysts atalyst -ZSM-5 -MOR -USY DY Babitz et al. Appl. atal. A 179 (1999) 71.
58 n-hexane cracking Apparent activation energies in different catalysts atalyst E app -ZSM-5 149±8 -MOR 157±9 -USY 177±9 DY 186±9 Babitz et al. Appl. atal. A 179 (1999) 71.
59 n-hexane cracking Apparent activation energies in different catalysts atalyst E app ads -ZSM-5 149±8 86±6 -MOR 157±9 69±3 -USY 177±9 50±3 DY 186±9 50±3 Babitz et al. Appl. atal. A 179 (1999) 71.
60 n-hexane cracking Apparent activation energies in different catalysts atalyst E app ads E true -ZSM-5 149±8 86±6 235±14 -MOR 157±9 69±3 226±12 -USY 177±9 50±3 227±12 DY 186±9 50±3 236±12 Babitz et al. Appl. atal. A 179 (1999) 71.
61 n-hexane cracking Apparent activation energies in different catalysts atalyst E app ads E true -ZSM-5 149±8 86±6 235±14 -MOR 157±9 69±3 226±12 -USY 177±9 50±3 227±12 DY 186±9 50±3 236±12 Differences in apparent activation energies are due to adsorption energies! Babitz et al. Appl. atal. A 179 (1999) 71.
62 n-hexane cracking Apparent activation energies in different catalysts atalyst E app ads E true -ZSM-5 149±8 86±6 235±14 -MOR 157±9 69±3 226±12 -USY 177±9 50±3 227±12 DY 186±9 50±3 236±12 Differences in apparent activation energies are due to adsorption energies! intrinsic activation energy insensitive to acid strength Babitz et al. Appl. atal. A 179 (1999) 71.
63 n-hexane cracking Apparent activation energies in different catalysts atalyst E app ads E true -ZSM-5 149±8 86±6 235±14 -MOR 157±9 69±3 226±12 -USY 177±9 50±3 227±12 DY 186±9 50±3 236±12 Differences in apparent activation energies are due to adsorption energies! intrinsic activation energy insensitive to acid strength acid strengths of these zeolites are identical Babitz et al. Appl. atal. A 179 (1999) 71.
64 n-hexane cracking Apparent activation energies in different catalysts atalyst E app ads E true -ZSM-5 149±8 86±6 235±14 -MOR 157±9 69±3 226±12 -USY 177±9 50±3 227±12 DY 186±9 50±3 236±12 Differences in apparent activation energies are due to adsorption energies! intrinsic activation energy insensitive to acid strength acid strengths of these zeolites are identical Babitz et al. Appl. atal. A 179 (1999) 71.
65 n-alkane cracking in -ZSM-5 True activation energies seem to be independent of the chain length alkane propane n-butane n-pentane n-hexane Narbeshuber, Vinek, Lercher J. atal. A 157 (1995) 338.
66 n-alkane cracking in -ZSM-5 True activation energies seem to be independent of the chain length alkane E app ads E true propane n-butane n-pentane n-hexane Narbeshuber, Vinek, Lercher J. atal. A 157 (1995) 338.
67 n-alkane cracking in -ZSM-5 True activation energies seem to be independent of the chain length alkane E app ads E true ads E true propane n-butane n-pentane n-hexane unless one uses another set of adsorption energies... Narbeshuber, Vinek, Lercher J. atal. A 157 (1995) 338.
68 n-alkane cracking in -ZSM-5 True activation energies seem to be independent of the chain length alkane E app ads E true ads E true propane n-butane n-pentane n-hexane unless one uses another set of adsorption energies... Narbeshuber, Vinek, Lercher J. atal. A 157 (1995) 338.
69 n-alkane cracking in -ZSM-5 True activation energies seem to be independent of the chain length alkane E app ads E true ads E true propane n-butane n-pentane n-hexane unless one uses another set of adsorption energies... Narbeshuber, Vinek, Lercher J. atal. A 157 (1995) 338.
70 Exprimental n-alkane adsorption energies 0-20 Eads (kj/mol) chain length Vlugt, Krishna, Smit J. Phys. hem. B 103 (1999) 1102.
71 VASP calculations DFT with PW91 gradient corrections
72 VASP calculations DFT with PW91 gradient corrections Ultrasoft pseudopotentials for, and O
73 VASP calculations DFT with PW91 gradient corrections Ultrasoft pseudopotentials for, and O utoff energy 400 ev
74 VASP calculations DFT with PW91 gradient corrections Ultrasoft pseudopotentials for, and O utoff energy 400 ev Structural optimizations (residual forces < 0.02 )
75 VASP calculations DFT with PW91 gradient corrections Ultrasoft pseudopotentials for, and O utoff energy 400 ev Structural optimizations (residual forces < 0.02 ) Transition states optimized by using QMPot (Sierka & Sauer) as external optimizer
76 VASP calculations DFT with PW91 gradient corrections Ultrasoft pseudopotentials for, and O utoff energy 400 ev Structural optimizations (residual forces < 0.02 ) Transition states optimized by using QMPot (Sierka & Sauer) as external optimizer Order of critical points verified by the calculation of essian
77 Transition states in chabazite optimized by VASP bond n- 4 a 10 n- 4 b 10 i O Al O (a) primary bond (b) secondary bond
78 Transition states in chabazite optimized by VASP bond n- 4 a 10 n- 4 b 10 i O O Al O (a) primary bond (b) secondary bond
79 Transition states in chabazite optimized by VASP bond n- 4 a 10 n- 4 b 10 i O O Al O (a) primary bond (b) secondary bond
80 Transition states in chabazite optimized by VASP bond n- 4 a 10 n- 4 b 10 i O O O Al O (a) primary bond (b) secondary bond
81 Transition states in chabazite optimized by VASP bond n- 4 a 10 n- 4 b 10 i O O Al O Al O O Al O (a) primary bond (b) secondary bond
82 Transition states in chabazite optimized by VASP O Al O bond n- 4 a 10 n- 4 b 10 i O O Al O Al O E true,theor E ads E app,theor (a) primary bond (b) secondary bond
83 Transition states in chabazite optimized by VASP O Al O bond n- 4 a 10 n- 4 b 10 i O O Al O Al O E true,theor E ads E app,theor E app,exp (a) primary bond (b) secondary bond
84
85 Ethane cracking T5 cluster calculations at MP2/6-31G(d) and BLYP/6-31G(d) level Barrier in kj/mol MP2/6-31G(d) ZPE -8.4 thermal effects -4.6 long range effects total experimental Zygmunt, urtiss, Zapol and Iton, J. Phys., hem. B 104 (2000) 1944.
86 Ethane cracking 215 kj/mol (195 kj/mol) 75 kj/mol
87 Propane cracking
88 Propane cracking 180 kj/mol
89 Propane cracking 180 kj/mol (190 kj/mol)
90 Propane cracking 180 kj/mol (190 kj/mol) 65 kj/mol
91 Isobutane dehydrogenation T5 cluster B3LYP/6-31G** and T3 cluster B3LYP/6-311** calculations Milas and Nascimento hem. Phys. Lett. 338 (2001) 67
92 Isobutane dehydrogenation T5 cluster B3LYP/6-31G** and T3 cluster B3LYP/6-311** calculations arbocation collapses directly, without alkoxide formation Activation energy: kj/mol (exp.: 172±6 kj/mol) Milas and Nascimento hem. Phys. Lett. 338 (2001) 67
93 Isobutane dehydrogenation E true(theor) = 190 kj/mol E true(exp) = 172 kj/mol
94 Isobutane dehydrogenation: carbenium intermediate
95 Isobutane cracking
96 Isobutane cracking
97 Isobutane cracking E true(theor) = 150 kj/mol E true(exp) = 170 kj/mol
98 n-butane: experimental activation energies E ads = -62 kj/mol Narbeshuber, Vinek, Lercher J. atal. A 157 (1995) 338.
99 n-butane: experimental activation energies 80 kj/mol E ads = -62 kj/mol /D exchange Narbeshuber, Vinek, Lercher J. atal. A 157 (1995) 338.
100 n-butane: experimental activation energies 115 kj/mol 80 kj/mol E ads = -62 kj/mol /D exchange dehydrogenation Narbeshuber, Vinek, Lercher J. atal. A 157 (1995) 338.
101 n-butane: experimental activation energies 115 kj/mol 135 kj/mol 80 kj/mol cracking E ads = -62 kj/mol /D exchange dehydrogenation Narbeshuber, Vinek, Lercher J. atal. A 157 (1995) 338.
102 racking of n-butane: attack on primary - bond
103 racking of n-butane: attack on primary - bond
104 racking of n-butane: attack on primary - bond E true(theor) = 185 kj/mol E true(exp) = 200 kj/mol
105 racking of n-butane: attack on secondary - bond E true(theor) = 155 kj/mol E true(exp) = 185 kj/mol
106 onclusions reasonable agreement with available activation energy data
107 onclusions reasonable agreement with available activation energy data reliable determination of adsorption energies would be needed (dispersion forces)
108 onclusions reasonable agreement with available activation energy data reliable determination of adsorption energies would be needed (dispersion forces) complete mapping of multiple reaction pathways
109 onclusions reasonable agreement with available activation energy data reliable determination of adsorption energies would be needed (dispersion forces) complete mapping of multiple reaction pathways future calculations on true catalysts (QM/MM methods)
110 onclusions reasonable agreement with available activation energy data reliable determination of adsorption energies would be needed (dispersion forces) complete mapping of multiple reaction pathways future calculations on true catalysts (QM/MM methods)
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