Supporting Information. Mechanistic Insight to Selective Catalytic Reduction. A DFT Study

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Electronic Supplementary Material (ESI) for Catalysis Science & Technology. This journal is The Royal Society of Chemistry 05 Supporting Information Mechanistic Insight to Selective Catalytic Reduction of NO by NH 3 over Low-valent Titanium-porphyrin: A DFT Study Phornphimon Maitarad, a Jittima Meeprasert, b Liyi Shi, a Jumras Limtrakul, c Dengsong Zhang a * and Supawadee Namuangruk b * a Research Center of Nano Science and Technology, Shanghai University, Shanghai 00, P. R. China b National Nanotechnology Center, NSTDA, Thailand Science Park, Pahonyothin Road, Klong Luang, Pathum Thani 0, Thailand c Vidyasirimedhi Institute of Science and Technology, Rayong 0, Thailand S

Supporting Information Details Table S Total energies of all reaction steps over the Ti-porphyrin with low Page S3 and high spin states based on M06L/6-3G(d,p) (C, N, O, H) LANLDZ (Ti) Figure S-S Optimized structures and their relative energies for step - Page S-S7 for both low and high spin states Figure S5. Full reaction pathway of NH 3 -SCR of NO over the low spin Page S8 state (a) and high spin state (b) of Ti-porphyrin catalyst. Figure S6. Catalyst regeneration step by NH 3 reducing agent over the Page S9 Brønsted site of TiH-porphyrin Table S Cartesian coordinates of Ti-porphyrin and the transition states of Page S0-S7 NH 3 -SCR of NO reaction in low and high spin states of Ti-porphyrin S

Table S. Total energies of all reaction steps over the Ti-porphyrin with low and high spin states based on M06L/6-3G(d,p) (C, N, O, H) LANLDZ (Ti) Low spin Total energy (au) Relative energy (kcal/mol) singlet Ti-Por -06.695 0.00 Ti-NH 3-03.05530-5.9 TS -03.0760-8.57 TiH-NH -03.06580-7.96 doublet NO- TiH-NH -3.95737-37.3 TS -3.970-3.33 TiH-NH NO -3.957085-0.59 TS3-3.96783 -.57 TiH-NHNOH -33.008607-7.9 TS -3.99698-65.6 TiH-N -H O -33.0378-76.6 TiH-H O -3.9793-75.6 TiH-Por -07.087-7.0 High Spin triplet 3 Ti-Por -06.88 0.00 3 Ti-NH 3-03.3733-60.06 3 TS -03.0578 -.6 3 TiH-NH -03.0687-3.6 quartet NO- TiH-NH -3.9567-37.50 TS -3.937503-8.30 TiH-NH NO -3.93-30.6 TS3-3.8906 0.85 TiH-NHNOH -3.90-70.0 TS -3.9905-6.57 TiH-N -H O -33.009-7.36 TiH-H O -3.9560-73.35 3 TiH-Por -07.05305-5.0 Isolated molecule NH 3-56.5860 NO -9.87396 H O -76.08 N -09.57356 S3

Figure S. Step of NH 3 oxidation over the low and high spin states of Ti-porphyrin. S

Figure S. Step of NH NO intermediate formation over the low and high spin states of Tiporphyrin S5

Figure S3. Step 3 of NHNOH intermediate formation over the low and high spin states of Tiporphyrin S6

Figure S. Step of NHNOH decomposition to nitrogen and water molecules over the low and high spin states of Ti-porphyrin. S7

Figure S5. Full reaction pathway of NH 3 -SCR of NO over the low spin state (a) and high spin state (b) of Ti-porphyrin catalyst. S8

Catalyst Regeneration Figure S6. Catalyst regeneration step by NH 3 reducing agent over the Brønsted site of TiHporphyrin calculated at the high spin state. Ti-porphyrin catalyst in NH 3 -SCR can generate the Brønsted acid site namely TiH after production of H O and N molecules. This TiH species could be then regenerated to Tiporphyrin. In literature, it is found that during NH 3 -SCR process, NH 3 molecule can adsorb on the Brønsted acid site to produce NH + species. -3 Thus, in the present work, we have provided a possibility of catalyst regeneration by NH 3 oxidation process; TiH + NH 3 Tiporphyrin + NH +, as shown in Figure S6. The reaction started with the NH 3 adsorption on the Brønsted acid site of TiH with the adsorption energy -5.66 kcal/mol. Then the NH 3 oxidation process occurred by requiring energy of only 7.0 kcal/mol to form the NH + species. Finally, the catalyst is regenerated to Ti-porphyrin which it could continually become Lewis site for new reaction. References. G. Busca, L. Lietti, G. Ramis and F. Berti, Appl. Catal., B, 998, 8, -36.. M. Calatayud, B. Mguig and C. Minot, Surf. Sci. Rep., 00, 55, 69-36. 3. R. Yuan, G. Fu, X. Xu and H. Wan, Phys. Chem. Chem. Phys., 0, 3, 53 60. S9

Table S. Cartesian coordinates of Ti-porphyrin and the transition states of NH 3 -SCR of NO reaction in low and high spin states of Ti-porphyrin. Ti-Por (Ti-porphyrin at singlet state) C 0.69806.0969-0.000035 C -0.6983.09655-0.000063 C -.6899.86733-0.000095 N -0.00008.0339-0.00085 C.6875.867-0.00005 C.638-0.67656 0.00085 C.637 0.676577 0.00085 C.8859.753 0.00030 N.0530 0.000005 0.00003 C.885 -.7 0.0008 C -0.69808 -.09656-0.000063 C 0.698 -.0967-0.00005 C.6886 -.867-0.00009 N -0.000008 -.0339-0.00087 C -.6887 -.86736-0.000097 C -.63 0.67656-0.00000 C -.63-0.676577 0.000000 C -.885 -.75 0.000006 N -.059-0.000005 0.00009 C -.885.70 0.000006 C.539 -.7999 0.000050 C -.538 -.80-0.00005 C -.538.8003-0.000053 C.5309.8008 0.000055 H -5.683 -.3680-0.00003 H -5.686.36787-0.0000 H -.3556 5.06863-0.0000 H.3555 5.06863 0.00003 H 5.69.3680 0.000 H 5.69 -.3678 0.0000 H.35569-5.06868-0.00000 H -.355-5.06866-0.000038 H -3.68-3.936-0.000057 H -3.697 3.9-0.000057 H 3.677-3.98 0.000079 H 3.66 3.93 0.000087 Ti 0.0000 0.000000 0.00003 3 Ti-Por (Ti-porphyrin at triplet state) C -0.6857 -.7798-0.000336 C 0.680686 -.86-0.000366 C.0 -.8895-0.000788 N -0.006 -.05597-0.00098 C -.08 -.88535-0.00076 C -.795 0.685695 0.0075 C -.8759-0.68065 0.0073 C -.883067 -.0990 0.00000 N -.056 0.00-0.000 C -.88737.0 0.000395 C 0.68577.788-0.00037 C -0.68068.86-0.000338 C -.099.88865-0.00075 N 0.0063.055973-0.00099 S0

C.56.88585-0.000787 C.793-0.685687 0.0058 C.8736 0.68066 0.00550 C.88307.098 0.0007 N.056076-0.00-0.00035 C.88697 -.396 0.00068 C -.3776.3633-0.00030 C.3685.3767-0.00038 C.3808 -.363-0.00033 C -.365 -.3757-0.0003 H 5.059.35763 0.0090 H 5.033 -.35837 0.00906 H.3575-5.0590 0.00086 H -.358-5.0 0.0006 H -5.05970 -.35766 0.0033 H -5.0358.3580 0.00 H -.3577 5.05853 0.000 H.35789 5.098 0.00075 H 3.0556 3.033-0.0007 H 3.0360-3.0539-0.0007 H -3.073 3.0585-0.0007 H -3.05068-3.0389-0.0009 Ti -0.000036 0.000000-0.0006 TS (first transition state at singlet state) C.65 0.875-0.36067 C.6067-0.5833-0.399036 C.9390 -.039-0.8676 N.07 0.0790 0.008 C.8630.95-0.3 C -0.85756.689-0.568 C 0.55780.68-0.059379 C 0.98969.889560-0.08836 N -0.095506.030-0.558 C -.3578.85308-0.803 C -.6965-0.8738-0.66658 C -.3968 0.5397-0.753 C -.979.0380-0.909 N -.09563-0.06-0.05788 C -.88560 -.07-0.05595 C 0.898 -.605-0.0669 C -0.5750 -.0685-0.3560 C -.03079 -.8800-0.093636 N 0.05685 -.006506-0.8 C.9085 -.80760-0.965 C -.5655.3096-0.0 C -.3896 -.88-0.0656 C.5098 -.3569-0.687 C.3587.5773-0.09368 H -.05909-5.083033-0.0705 H.50389 -.9990-0.355 H 5.08 -.00-0.600756 H 5.08983.53559-0.507 H.60377 5.0939-0.0709 H -.597 5.0060-0.600 H -5.9398.58793-0.39983 H -5.09589 -.509-0.90380 Ti -0.396-0.0065 0.07578 H -3.98-3.8506-0.05905 H 3.9679-3.0778-0.37988 H -3.33987 3.09989-0.3608 H 3.067867 3.383-0.38993 S

N 0.5398-0.5086.380 H 0.5753 0.66990.76 H 0.3368-0.97.673737 H.699-0.0377.7778 3 TS (first transition state at triplet state) C -.503-0.68387-0.8999 C -.5059 0.6855-0.903 C -.89656.339-0.735 N -.078759-0.0000 0.035903 C -.89697 -.33996-0.7338 C 0.737 -.0900-0.880 C -0.665 -.578-0.6383 C -.089688 -.8635-0.30 N 0.0306 -.05993-0.850 C.986 -.85050-0.9 C.9980 0.68937-0.600 C.998-0.687-0.606 C.93565 -.50-0.3377 N.8690 0.000058-0.0596 C.935575.5380-0.33 C -0.6637.5693-0.63865 C 0.7963.0906-0.80 C.9698.85089-0.936 N 0.0.0598-0.890 C -.08980.863073-0.365 C.706 -.803-0.537 C.7097.850-0.5335 C -.300.3097-0.757 C -.996 -.303-0.7567 H.3835 5.060736-0.55999 H -.3505 5.0738-0.8680 H -5.05888.30568-0.63 H -5.05886 -.3075-0.637 H -.383-5.07399-0.86750 H.3869-5.060689-0.56053 H 5.59 -.3589-0.3679 H 5.503.3557-0.367 Ti 0.379-0.00006 0.8833 H 3.0358 3.0063-0.308 H -3.8003 3.060-0.678 H 3.09-3.0906-0.55 H -3.80090-3.0-0.6777 N -0.56056-0.0008.796 H -0.5566-0.8580.7603 H -0.55 0.8597.760 H -.683 0.00008.7087 TS (second transition state at doublet state) C -.069863.8737-0.93080 C -3.53036.379380-0.8993 C -.867.98633-0.370 N -.909 0.9970-0.30666 C -3.0956 0.8088-0.500563 C -0.97968 -.057-0.96 C -.38-3.5635-0.3753 C -.09660 -.0737-0.37967 S

N -0.7550 -.77337-0.38 C -0.0650 -.973076-0.663 C.39-0.970-0.6897 C 3.6958 -.3069-0.70508 C.7053 -.0855-0.5636 N.95897-0.7500-0.0539 C 3.883-0.053686-0.6989 C.073600.965-0.09366 C.33376 3.60055-0.059769 C.753.300-0.6695 N 0.89637.969-0.935 C 0.786 3.5-0.96 C.33590-3.085-0.53700 C 3.3687.3688-0.377 C -.60 3.876-0.330 C -3.597 -.8788-0.8678 H 3.8768.5363-0.03037 H 0.80668 5.370-0.09937 H -.0003 3.95988 -.7 H -5.0586 0.8089 -.8886 H -3.96 -.037065-0.83 H -0.700-5.0633-0.50395 H.338-3.63-0.85766 H 5.78866-0.69689-0.67750 Ti 0.83996-0.03687 0.8976 H.350.7537-0.58098 H -.589550.30378-0.753 H.709 -.9685-0.636065 H -.8 -.698-0.6603 N 0.79667-0.7535.7389 H.0378 -.68670.700 H.78 0.89055.7879 H -.86 0.858538 0.895899 S3 N -0.877-0.073570.377389 O -.3556 -.76.6908 TS (second transition state at quartet state) C -.069863.8737-0.93080 C -3.53036.379380-0.8993 C -.867.98633-0.370 N -.909 0.9970-0.30666 C -3.0956 0.8088-0.500563 C -0.97968 -.057-0.96 C -.38-3.5635-0.3753 C -.09660 -.0737-0.37967 N -0.7550 -.77337-0.38 C -0.0650 -.973076-0.663 C.39-0.970-0.6897 C 3.6958 -.3069-0.70508 C.7053 -.0855-0.5636 N.95897-0.7500-0.0539 C 3.883-0.053686-0.6989 C.073600.965-0.09366 C.33376 3.60055-0.059769 C.753.300-0.6695 N 0.89637.969-0.935 C 0.786 3.5-0.96 C.33590-3.085-0.53700 C 3.3687.3688-0.377 C -.60 3.876-0.330 C -3.597 -.8788-0.8678 H 3.8768.5363-0.03037

H 0.80668 5.370-0.09937 H -.0003 3.95988 -.7 H -5.0586 0.8089 -.8886 H -3.96 -.037065-0.83 H -0.700-5.0633-0.50395 H.338-3.63-0.85766 H 5.78866-0.69689-0.67750 Ti 0.83996-0.03687 0.8976 H.350.7537-0.58098 H -.589550.30378-0.753 H.709 -.9685-0.636065 H -.8 -.698-0.6603 N 0.79667-0.7535.7389 H.0378 -.68670.700 H.78 0.89055.7879 H -.86 0.858538 0.895899 N -0.877-0.073570.377389 O -.3556 -.76.6908 TS3 (third transition state at doublet state) C -3.93533 -.7053-0.7375 C -.9397-0.39357-0.657 C -3.660 0.375-0.5933 N -.0809-0.57896 0.097 C -.566 -.8738-0.3993 C.79998-3.87-0.787 C 0.3957 -.0076-0.6305 C -0.3568 -.99935-0.3768 N 0.880 -.90806-0.959 C.767606 -.865-0.3336 C 3.970.76088-0.6783 C.700 0.56-0.576988 C 3.0689-0.3096-0.3736 N.988793 0.566-0.9856 C.837.83-0.76890 C -.7677 3.88955-0.397 C -0.3937.39537-0.3930 C 0.375 3.0383-0.373776 N -0.53698.97076-0.587 C -.833.7537-0.586 C.957697 -.6808-0.376 C.70878.96665-0.835 C -3.0868.73093-0.077 C -.759559 -.988-0.6685 H -0.057 5.7753-0.5565 H -.6378.537-0.3930 H -5.5568 0.0358-0.9899 H -.55073 -.5777 -.097986 H -0.03763-5.90706-0.55705 H.58885 -.9095-0.77 H 5.5966 0.080-0.689 H.5603.683-0.86730 Ti 0.3786 0.066 0.337 H.900 3.9360-0.60680 H -3.9850.375-0.36635 H 3.87937 -.55838-0.0779 H -.500-3.8993-0.683706 N -0.90509 0.6678.35680 H 0.7806 0.533950.58970 H -.385697 0.906.7953 H -.999-0.6989.038560 N -0.856-0.763637.09367 S

O.550-0.5979.785 TS3 (third transition state at quartet state) C 3.6886.99300-0.800636 C.5700 0.90900-0.887 C 3.83 0.03500-0.60837 N.9767 0.85-0.0955 C.33576.9536-0.383005 C -.0077 3.79983-0.038 C -0.8368.7600-0.0733 C 0.0867 3.570-0.36606 N -0.697.97907-0.6788 C -.055.378968-0.09809 C -3.8099 -.9670-0.7039 C -.8656-0.68899-0.5905 C -3.566 0.677-0.3859 N -.00699-0.60788-0.376056 C -.3938 -.977-0.565808 C.0335-3.6550-0.53869 C 0.73759 -.076955-0.555778 C -0.599 -.90-0.505568 N 0.650 -.78687-0.078 C.9735 -.063-0.307 C -3.785.5389-0.703 C -.5998 -.98568-0.593 C 3.09570 -.37373-0.7957 C.37 3.966-0.893 H 0.39590-5.079-0.6959 H.98803 -.935-0.5583 H 5.6787 0.5807 -.9306 H.8995 3.0969 -.089 H -0.8330 5.30738-0.07039 H -3.039.3663 0.0067 H -5.30877-0.379-0.63958 H -.39370 -.8798-0.863306 Ti -0.776-0.00390 0.6865 H -.9506-3.97780-0.75 H.057 -.83575-0.689 H -.3653.0387-0.306 H.853563.908-0.0986 N 0.90796 -.858.756809 H -0.85 -.38975.6085 H.839 -.698 3.73056 H.86963 0.7736 0.9787 N 0.776-0.337.38968 O -0.680955-0.3530.75063 TS (fourth transition state at doublet state) C.0730 0.68733 -.0608 C.078-0.680 -.065 C.7975 -.3553-0.679 N.99095 0.0089-0.30678 C.790779.080-0.66530 C -0.7888.06557-0.76355 C 0.57767.60-0.373998 C.00630.856890-0.386565 S5

N -0.08903.0785-0.8656 C -.99765.839999-0.0989 C -.36883-0.68786-0.37788 C -.365896 0.67863-0.3768 C -.999778.0660-0.300733 N -.893-0.0060-0.0 C -.99809 -.070-0.3000 C 0.5866 -.506-0.37553 C -0.78988 -.078-0.77660 C -.9503 -.83-0.85 N -0.085957 -.073-0.8565 C.009005 -.85709-0.38776 C -.536050.6-0.67 C -.53375 -.605-0.678 C.3379 -.307-0.5709 C.379.3506-0.57300 H -.5359-5.0565-0.579 H.303-5.06950-0.87 H.8739 -.33686 -.3895 H.8733.3869 -.38057 H.3673 5.07070-0.6735 H -.6365 5.059-0.55800 H -5.536.35-0.5668 H -5.336 -.3567-0.5679 Ti -0.9089 0.0000 0.3830 H -3.80589-3.0305-0.303895 H 3.067666-3.05-0.70373 H -3.8583 3.9888-0.30305 H 3.06793 3.7585-0.738789 N.805-0.0073 3.03 H 0.3769-0.0056 3.0983 H.906885 0.0090 0.76870 N.00-0.00089.86608 O -0.6890-0.000556.06756 H -.535956-0.00578.853 TS (fourth transition state at quartet state) C -.07378-0.68370 -.06099 C -.073600 0.683 -.06083 C -.795.3796-0.6678 N -.990903 0.00039-0.3089 C -.79788 -.373-0.6680 C 0.78655 -.0697-0.76888 C -0.5888 -.597-0.37578 C -.0077 -.855680-0.38699 N 0.0876 -.0768-0.89 C.979 -.8075-0.359 C.36535 0.688-0.385 C.36585-0.686-0.3857 C.998705 -.0893-0.30 N.8853-0.00087-0.0 C.998968.08375-0.30076 C -0.58057.5359-0.375 C 0.785566.0685-0.76779 C.9777.8053-0.0 N 0.087569.07637-0.883 C -.006638.855933-0.386936 C.533807 -.58-0.668 C.5335.079-0.6508 C -.397.3655-0.573367 S6

C -.3973 -.30-0.573 H.57883 5.055-0.5639 H -.3993 5.07096-0.755 H -.8738.360 -.380655 H -.873579 -.30033 -.380675 H -.0-5.07066-0.750 H.5679-5.0557-0.566 H 5.00 -.38506-0.5773 H 5.360.3730-0.5708 Ti 0.9065-0.000030 0.3878 H 3.838 3.00836-0.303575 H -3.06503 3.503-0.73997 H 3.8530-3.055-0.303739 H -3.06570-3.89-0.7397 N -.796-0.000098 3.3780 H -0.375539-0.00078 3.0967 H -.9066 0.0005 0.768639 N -.0308 0.0000.86085 O 0.6958-0.0003.0658 H.536689-0.000.388 S7

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