Electronic Supplementary Information to. Understanding CeO 2 as Deacon catalyst by probe molecule adsorption and in situ infrared characterisation
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1 Electronic Supplementary Information to Understanding CeO 2 as Deacon catalyst by probe molecule adsorption and in situ infrared characterisation Ramzi Farra, a Sabine Wrabetz, a Manfred E. Schuster, a Eugen Stotz, a Neil G. Hamilton, a Amol P. Amrute, b Javier Pérez-Ramírez, b Núria López, c and Detre Teschner a S.I.1 DFT calculations: S.I.1a. Relevant structures calculated: Figure S. I.1 S.I.1b. Vibrations corresponding to hydroxyl groups on CeO 2 : Table S. I. 1. S.I.1c. Ammonia adsorption and vibrations: Table S. I. 2. S.I.1d. CO 2 adsorption and vibrations: Table S. I. 3. S.I.1e. CO adsorption and vibrations: Table S. I. 4. S.I.2 Thermogravimetric profile of CeO 2 -D: Figure S. I.2 S.I.3 Fit example of the OH region during in situ FTIR experiment: Figure S. I.3 S. I. 1
2 S.I.1 DFT calculations. Figure S. I. 1. Schematic representation of the clean CeO 2 (111) surface (a), surface hydroxyl (b), surface on top hydroxyl (c) and chlorine substitution with a concomitant hydroxyl group (d). Ammonia adsorption on models (a-d) are represented in figures (e-h); CO 2 adsorption on figures (i-j) and adsorption on an oxygen vacancy (m) and CO adsorption on the (a-d) models shown in (n-q). Grey spheres represent Ce atoms, red O, blue H, yellow C and green Cl. S. I. 2
3 Table S. I. 1. Vibrational frequencies for hydroxyl groups on CeO 2, in cm -1, for vibrations higher than 800 cm -1. Frequency assignment labels: s: OH stretching; (b) bending modes. B : Bohr magneton CeO 2 H CeO 2 -OH top CeO 2 -OH bridge CeO 2 H-OH top CeO 2 H-Cl B (s) 3714 (s) 3691 (s) 3786 (s) 3756 (s) (s) (b) (b) S. I. 3
4 Table S. I. 2. Adsorption energies, E ads in kj mol 1, of ammonia on different CeO 2 configurations (with respect to different model surfaces and gas-phase NH 3 ) and corresponding vibrational frequencies, in cm -1 (for the vibrations stronger than 800 cm -1 ). Frequency assignment labels: symmetric stretching ( s ), asymmetric stretching ( a ), bending ( modes). The labelling follows that of ref. [1] pages 117 and 131. B : Bohr magneton Site B Fig. S.I. 1 E ads (kj mol 1 ) cm -1 Gas-phase NH ( a ), 3506 ( a ), 3370 ( s ) 1627 d (HNH), 1626 d (HNH), 1021 s (HNH) + Gas-phase NH ( a ),2866( a ), 2862 ( a ), 2812 ( s ),1536 d (HNH), 1532 d (HNH), 1271 d (HNH), 1265 d (HNH), 1260 d (HNH) CeO 2 Ce N down 0.0 (e) ( a ), 3529 ( a ), 3397 ( s ), 1603 d (HNH), 1593 d (HNH), 1018 s (HNH) CeO 2 O 3 H down ( a ), 3550 ( a ), 3290 ( s ),1648 d (HNH), 1582 d (HNH) CeO 2 H H N down (f) ( a ), 3376 ( a ), 3367 ( a ), 1566 d (HNH), 1562 d (HNH), 997 s (HNH), 948 s (HNH) CeO 2 H-OH H N down 0.5 (g) (OH s ), 3552 ( a ), 3476 ( a ), 3119 ( s ),2559 (HOH), 1632 d (HNH), 1583 d (HNH) 1145 s (HNH), 1131 s (HNH), 1021 s (HNH) CeO 2 -H-Cl H N down 2.0 (h) (OH s ), 3510 ( a ), 3393( a ), 2948 ( s ), 1615 d (HNH), 1612 d (HNH), 1096 s (HNH), 972 s (HNH), 954 s (HNH) CeO 2 -H NH 4 at O ( a ), 3250 ( a ), 3173 ( a ), 2974 ( s ), 1639 d (HNH), 1637 d (HNH), 1416 d (HNH), 1408 d (HNH), 1340 d (HNH) CeO 2 -H-Cl NH 4 at Cl ( a ), 3476( a ), 3271( a ), 2213 ( s ), 1618 d (HNH), 1611 d (HNH), 1415 d (HNH), 1382 d (HNH), 1274 d (HNH) S. I. 4
5 Table S. I. 3. Adsorption energies, E ads in kj mol 1, of CO 2 on different CeO 2 configurations and corresponding vibrational frequencies, in cm -1 (for the vibrations stronger than 800 cm -1 ). Negative adsorption energies indicate endothermic processes. Frequency assignment labels: symmetric stretching ( s ), asymmetric stretching ( a ), bending ( modes). The labelling follows that of ref. [1] page 108. *Multiple adsorption on oxygen vacancies leads to large binding energies linked to the position of the vacancy states, as those are poorly reproduced by PBE+U only a tentative assignment is presented. B : Bohr magneton Site B Fig. S.I. 1 E ads (kj mol 1 ) cm -1 Gas-phase CO ( a ), 1310 ( s ) 2- Gas-phase CO ( a ), 1425( a ) Gas-phase HCO (OH), 1874 ( s ) CeO 2 O carbonate 0.0 (i) ( a ), 1057 ( a ), 829 ( (CO 3 )) CeO 2-x Multiple adsorption (3)* 0.0 (m) > CeO 2-x Vacancy O-CO 0.0 (m) ( a ), 1105 ( s ) CeO 2 H Hydrocarbonate 1.0 (j) (OH s), 2344 ( a ), 1307 ( s ) CeO 2 H-OH Hydrocarbonate 0.0 (k) (OH s), 3588 (OH s), 1769( s ), 1242 ( s ), 1132 ( s ) CeO 2 H-Cl Hydrocarbonate 2.0 (l) (OH s), 2247 ( a ), 1252 ( s ) S. I. 5
6 Table S. I. 4. Adsorption energies, E ads in kj mol 1, of CO on different CeO 2 configurations and corresponding vibrational frequencies, n in cm -1 (for the vibrations stronger than 800 cm -1 ). Negative adsorption energies indicate endothermic processes. Frequency assignment labels: stretching (s), bending (b). B : Bohr magneton Site B Fig. S.I. 1 E ads (kj mol 1 ) cm -1 Gas-phase CO ( ) CeO 2 Ce 4+ C down 0.0 (n) (s) CeO 2 H Ce 4+ C down 0.5 (o) (OH s), 2127 (s) CeO 2 H-OH O C down 0.0 (p) (OHs), 2898 (OHs), 2113(s), 957(b), 881(b) CeO 2 H-Cl Ce 4+ C down 2.0 (q) (OH s), 2157 (s) S. I. 6
7 S.I.2 Thermogravimetric profile of CeO 2 -D and mass spectrometry analysis of effluent gases. Fig. S. I. 2. Thermogravimetric (TGA) profile of CeO 2 -D coupled to mass spectrometry (MS) profiles for H 2 O (AMU 18) and for Cl (AMU 35). The weight loss of the equilibrated sample occurred in several steps. Up to 490 K, removal of surface impurities, such as physically adsorbed water, and the water of crystallisation of the CeCl 3 6H 2 O phase took place. Weight loss between 490 and 660 K was attributed to chlorine removal. Similar assignments were made by Amrute et al. (J. Catal., 2012, 286, ). Procedure: Thermogravimetric analysis was performed in a Mettler Toledo TGA/DSC 1 Star system analyser connected to a Pfeiffer Vacuum ThermoStar GSD 320 T1 Gas Analysis System. Analyses were performed in He (20 cm 3 STP min 1 ), ramping the temperature from 323 to 1273 K at 20 K min 1. AMU 32 (O 2 ), 35 (Cl), 18 (H 2 O), and 71 (Cl 2 ) were continuously monitored. S. I. 7
8 S.I.3 Fit example of the OH region during in situ FTIR experiment. Fig. S. I. 3. An example of fitting the OH region of in situ FTIR spectra observed during Deacon reaction. The red peak is integrated and discussed in the main text. REFERENCES [1] K. Nakamoto, Infrared and Raman spectra of inorganic and coordination compounds 4 th Edition Wiley and Sons, New York 1986 S. I. 8
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