Structures and Reaction Mechanisms of Glycerol Dehydration over H ZSM 5 Zeolite: A Density Functional Theory Study. Supporting Information
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1 Strutures nd Retion Mehnisms of Glyerol Dehydrtion over H ZSM 5 Zeolite: A Density Funtionl Theory Study Knokwn Kongptpnih,,,d, Tnin Nnok,,,d, Bundet Boekf,,d, Mihel Prost e nd Jumrs Limtrkul *,,,d Lortory for Computtionl nd Applied Chemistry, Deprtment of Chemistry, Fulty of Siene, Ksetsrt University, Bngkok 10900, Thilnd Center for Advned Studies in Nnotehnology nd Its Applitions in Chemil, Food nd Agriulturl Industries, Ksetsrt University, Bngkok 10900, Thilnd Center of Nnotehnology, Ksetsrt University Reserh nd Development Institute, Ksetsrt University, Bngkok 10900, Thilnd d NANOTEC Center of Nnotehnology, Ntionl Nnotehnology Center, Ksetsrt University, Bngkok 10900, Thilnd e Institute of Ion Physis nd Applied Physis, University of Innsruk, A 6020 Innsruk, Austri Supporting Informtion Sheme S1 The retion pthwy of glyerol dehydrtion: the rolein formtion pthwy.
2 Sheme S2 Proposed retion mehnism of glyerol dehydrtion to rolein in the stepwise mehnism (1) First Dehydrtion (2) Keto enol Tutomeriztion nd (3) Seond Dehydrtion.
3 Sheme S3 The retion pthwy of glyerol dehydrtion: the etol formtion pthwy. Sheme S4 Proposed retion mehnism of glyerol dehydrtion to etol in the onerted mehnism (1) Dehydrtion nd (2) Keto enol Tutomeriztion.
4 Tle S1 Reltive energies of of ll strutures involved in the first dehydrtion nd the keto enol tutomeriztion of the rolein formtion pthwy. Stepwise ds_2 ts_dehyd_1 lk_1 + H 2 O lk_1 ts_lk_1 hyd_enol_1 ts_tuto_1 keto_co 12T M06 2X/6 31G(d,p) T MP2/6 31G(d,p) T M06 2X/6 311+G(2df,2p) T M062X/6 31G(d,p) + SCREEP Conerted ds_2 ts_dehyd_1 hyd_enol_1 + H2O hyd_enol_1 12T M06 2X/6 31G(d,p) T MP2/6 31G(d,p) T M06 2X/6 311+G(2df,2p) T M062X/6 31G(d,p) + SCREEP T MP2/6 31G(d,p)//12T M06 2X/6 31G(d,p) 12T M06 2X/6 311+G(2df,2p)//12T M06 2X/6 31G(d,p) 128T M06 2X/6 31G(d,p) + SCREEP// 12T M06 2X/6 31G(d,p) Tle S2 Reltive energies of ll strutures involved in the seond dehydrtion of the rolein formtion pthwy. Stepwise keto_oh ts_lk_2 lk_2 + H2O lk_2 ts_rolein prod 12T M06 2X/6 31G(d,p) T MP2/6 31G(d,p) T M06 2X/6 311+G(2df,2p) T M062X/6 31G(d,p) + SCREEP Conerted keto_oh ts_dehyd_2 rolein + H2O prod 12T M06 2X/6 31G(d,p) T MP2/6 31G(d,p) T M06 2X/6 311+G(2df,2p) T M062X/6 31G(d,p) + SCREEP T MP2/6 31G(d,p)//12T M06 2X/6 31G(d,p) 12T M06 2X/6 311+G(2df,2p)//12T M06 2X/6 31G(d,p) 128T M06 2X/6 31G(d,p) + SCREEP// 12T M06 2X/6 31G(d,p)
5 Tle S3 Reltive energies of ll strutures involved in the seond dehydrtion of the etol formtion pthwy. By produt ds_1 TS1 ALK + H 2 O ALK TS2 ENOL TS3 etol 12T M06 2X/6 31G(d,p) T MP2/6 31G(d,p) T M06 2X/6 311+G(2df,2p) T M062X/6 31G(d,p) + SCREEP T MP2/6 31G(d,p)//12T M06 2X/6 31G(d,p) 12T M06 2X/6 311+G(2df,2p)//12T M06 2X/6 31G(d,p) 128T M06 2X/6 31G(d,p) + SCREEP// 12T M06 2X/6 31G(d,p) Tle S4 Comprision of tivtion energy in eh step of rolein nd etol formtion pthwys. Ativtion Energy (kl/mol) Model Method Alkoxide formtion Proton k dontion Tutomeriztion Arolein By produt Arolein By produt Arolein By produt 12T M06 2X/6 31G(d,p) T MP2/6 31G(d,p) T M06 2X/6 311+G(2df,2p) T M062X/6 31G(d,p) + SCREEP d T MP2/6 31G(d,p)//12T M06 2X/6 31G(d,p) 12T M06 2X/6 311+G(2df,2p)//12T M06 2X/6 31G(d,p) 128T M06 2X/6 31G(d,p) + SCREEP// 12T M06 2X/6 31G(d,p) Tle S5 Computed imginry frequenies of ll trnsition sttes lulted t the M06 2X/6 31G(d,p). Struture Imginry Frequeny (m 1 ) Arolein Formtion Pthwy ts_dehyd_ ts_lk_ ts_tuto_ ts_lk_ ts_rolein ts_dehyd_ ts_enol_ Aetol Formtion Pthwy TS TS TS
6 Tle S6 Clulted enthlpies nd free energies (in kl/mol) t different tempertures. T ( o C) T (K) ΔH forwrd ΔG forwrd ΔH reverse ΔG reverse Tle S7 The optimized geometri prmeters (distnes in pm nd ngles in degrees) of re H ZSM 5 zeolite luster (12T), isolted glyerol, glyerol dsorption using the primry OH group (ds_1) nd the seondry OH group (ds_2) over H ZSM 5 zeolite lulted with the M06 2X/6 31G(d,p) method. Prmeters Bre luster H ZSM 5 C 3 O 3 H 8 C 3 O 3 H 8 /H ZSM 5 (ds_1) C 3 O 3 H 8 /H ZSM 5 (ds_2) O1 Si Al O O2 Al O2 Si O1 Hz Hz O(glyerol) 0.965* O(glyerol) C 1.413* C1 C * O1 Hz O(glyerol) Si1 O1 Al Si2 O2 Al *verge onds Tle S8 The optimized geometri prmeters (distnes in pm nd ngles in degrees) of ll strutures involved in the first dehydrtion (stepwise mehnism) of the rolein formtion pthwy lulted with the M06 2X/6 31G(d,p). Prmeters ds_2 ts_dehyd_1 lk_1 + H 2 O lk_1 ts_lk_1 hyd_enol_1 O1 Si Al O O2 Al O2 Si Hz O O4 C O2 C C2 C C3 H(C3) H(C3) O Si1 O1 Al Si2 O2 Al
7 Tle S9 The optimized geometri prmeters (distnes in pm nd ngles in degrees) of ll strutures involved in the first dehydrtion (onerted mehnism) of the rolein formtion pthwy lulted with the M06 2X/6 31G(d,p). Prmeters ds_2 ts_dehyd_1 hyd_enol_1 + H 2 O hyd_enol_1 O1 Si Al O O2 Al O2 Si Hz O O4 C O2 C C2 C C3 H(C3) H(C3) O Si1 O1 Al Si2 O2 Al Tle S10 The optimized geometri prmeters (distnes in pm nd ngles in degrees) of ll strutures involved in the keto enol tutomeriztion of the rolein formtion pthwy lulted with the M06 2X/6 31G(d,p). Prmeters hyd_enol_1 ts_tuto_1 keto_co keto_oh O1 Si Al O O3 Al O3 Si O3 Hz Hz C C2 C C3 O O6 H H6 O O5 H Si1 O1 Al Si2 O3 Al Tle S11 The optimized geometri prmeters (distnes in pm nd ngles in degrees) of ll strutures involved in the seond dehydrtion (stepwise mehnism) of the rolein formtion pthwy lulted with the M06 2X/6 31G(d,p). Prmeters keto_oh ts_lk_2 lk_2 + H 2 O lk_2 ts_rolein prod O1 Si Al O O2 Al O2 Si O1 H H6 O O5 C C1 O C2 H(C2) H(C2) O O6 Hz Hz O Si1 O1 Al Si2 O2 Al
8 Tle S12 The optimized geometri prmeters (distnes in pm nd ngles in degrees) of ll strutures involved in the seond dehydrtion (onerted mehnism) of the rolein formtion pthwy lulted with the M06 2X/6 31G(d,p). Prmeters keto_oh ts_dehyd_2 rolein + H 2 O prod O1 Si Al O O2 Al O2 Si O1 H H5 O O5 C C1 C C2 Hz Hz O O6 Hz Hz O Si1 O1 Al Si2 O2 Al Tle S13 The optimized geometri prmeters (distnes in pm nd ngles in degrees) of ll strutures involved in the first dehydrtion (stepwise mehnism) of the etol formtion pthwy lulted with the M06 2X/6 31G(d,p). Prmeters ds_1 TS1 ALK + H 2 O ALK TS2 ENOL O1 Si Al O O2 Al O2 Si O1 Hz Hz O O5 C O2 C C1 C C2 H(C2) H(C2) O Si1 O1 Al Si2 O2 Al
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