Theoretical Studies of DENOx SCR over Cu-, Fe- and Mn-FAU Catalysts

Izabela Kurzydym1, Izabela Czekaj1
Affiliation: 
1 Faculty of Chemical Engineering and Technology, Cracow University of Technology, 24, Warszawska St., 31-5 155 Kraków, Poland izabela.czekaj@pk.edu.pl
DOI: 
https://doi.org/10.23939/chcht15.01.016
AttachmentSize
PDF icon full_text.pdf1.38 MB
Abstract: 
Ab initio calculations based on the density functional theory were used. A cluster model of the faujasite zeolite structure (Al2Si22O66H36) with metal particles adsorbed above the aluminium centres was used. The NO and NH3 adsorption processes, individual and co-adsorption, have been studied over metal nanoparticles bound into zeolite clusters. Several configurations, electronic structure (charges, bond orders) and vibration frequencies have been analyzed to determine feasible pathways for the deNOx reaction. The M2O dimers (M = Cu, Mn or Fe) were considered in relation to the previous studies of iron complexes.
References: 

[1] Shelef M.: Chem. Rev. 1995, 95, 209. https://doi.org/10.1021/cr00033a008
[2] Yashnik S., Ismagilov Z.: Appl. Catal. B-Environ., 2015, 170, 241. https://doi.org/10.1016/j.apcatb.2015.01.021
[3] Rudolph J., Jacob C.R.: ACS Omega, 2019, 4, 7987. https://doi.org/10.1021/acsomega.9b00600
[4] Long R., Yang R.: J. Catal., 1999, 188, 332. https://doi.org/10.1006/jcat.1999.2674
[5] Schwidder M., Kumar M., Klementiev K. et al.: J. Catal., 2005, 231, 314. https://doi.org/10.1016/j.jcat.2005.01.031
[6] Grossale A., Nova I., Tronconi E.: Catal. Today, 2008, 136, 18. https://doi.org/10.1016/j.cattod.2007.10.117
[7] Schmieg S., Oh S., Kim C. et al.: Catal. Today, 2012, 184, 252. https://doi.org/10.1016/j.cattod.2011.10.034
[8] Blakeman P., Burkholder E., Chen H.-Y., et al.: Catal. Today, 2014, 231, 56. https://doi.org/10.1016/j.cattod.2013.10.047
[9] Sun Q., Gao Z., Chen H., Sachtler W.: J. Catal., 2011, 201, 89. https://doi.org/10.1006/jcat.2001.3228
[10] Heindrich F., Schmidt C., Loeffler E. et al.: J. Catal., 2002, 212, 157. https://doi.org/10.1006/jcat.2002.3775
[11] Kröcher O., Devadas M., Elsener M., et al.: Appl. Catal. B, 2006, 66, 208. https://doi.org/10.1016/j.apcatb.2006.03.012
[12] Ma A., Grünert W.: Chem. Commun., 1999, 1, 71.https://doi.org/10.1039/A807490I
[13] Santhosh K., Schwidder M., Grünert W., et al.: J. Catal., 2006, 239, 173. https://doi.org/10.1016/j.jcat.2006.01.024
[14] Rivallan M., Ricchiardi G., Bordiga S., Zecchina A.: J. Catal., 2009, 264, 104. https://doi.org/10.1016/j.jcat.2009.03.012
[15] Pirutko L., Chernyavsky V., Starokon E. et al.: Appl. Catal. B, 2009, 91, 174. https://doi.org/10.1016/j.apcatb.2009.05.021
[16] Fellah M., van Santen R., Onal I.: J. Phys. Chem. C, 2009, 113, 15307. https://doi.org/10.1021/jp904224h
[17] Yuranov I., Bulushev D., Renken A., Kiwi-Minsker L.: Appl. Catal. A, 2007, 319, 128. https://doi.org/10.1016/j.apcata.2006.11.023
[18] Czekaj I., Brandenberger S., Kröcher O.: Micropor. Mesopor. Mat., 2013, 169, 97. https://doi.org/10.1016/j.micromeso.2012.10.018
[19] Ehrich H., Schwieger W., Jahnisch K.: Appl. Catal. A-Gen., 2004, 272, 311. https://doi.org/10.1016/j.apcata.2004.06.003
[20] Battiston A., Bitter J., Koningsberger D.: J. Catal., 2003, 218, 163. https://doi.org/10.1016/S0021-9517(03)00120-9
[21] Chen H., Sachtler W.: Catal. Today, 1998, 42, 73. https://doi.org/10.1016/S0920-5861(98)00078-9
[22] Joyner R., Stockenhuber M.: J. Phys. Chem. B, 1999, 103, 5963. https://doi.org/10.1021/jp990978m
[23] Joyner R., Stockenhuber M.: Catal. Lett., 1997, 45, 15. https://doi.org/10.1023/A:1019063511784
[24] Krishna K., Makkee M.: Catal. Today, 2006, 114, 23. https://doi.org/10.1016/j.cattod.2006.02.002
[25] Hensen E., Zhu Q., van Santen R.: J. Catal., 2003, 220, 260. https://doi.org/10.1016/j.jcat.2003.09.001
[26] Zecchina A., Rivallan M., Berlier G., et al.: Phys. Chem. Chem. Phys., 2007, 9, 3483. https://doi.org/10.1039/B703445H
[27] Sun K., Xia H., Feng Z., et al.: J. Catal., 2008, 254, 383. https://doi.org/10.1016/j.jcat.2008.01.017
[28] Panov G., Uriarte A., Rodkin M., Sobolev V.: Catal. Today, 1998, 41, 365. https://doi.org/10.1016/S0920-5861(98)00026-1
[29] El-Malki E., van Santen R., Sachtler W.: J. Catal., 2000, 196, 212. https://doi.org/10.1006/jcat.2000.3034
[30] Perez-Ramirez J.: J. Catal., 2004, 227, 512. https://doi.org/10.1016/j.jcat.2004.08.005
[31] Pirngruber G., Roy P.: Catal. Today, 2005, 110, 199. https://doi.org/10.1016/j.cattod.2005.09.023
[32] Moreno-González M., Hueso B., Boronat M., et al.: J. Phys. Chem. Lett., 2015, 6, 1011. https://doi.org/10.1021/acs.jpclett.5b00069
[33] Zhang R., McEwen J.-S., Kollár M. et al.: ACS Catal., 2014, 4, 4093. https://doi.org/10.1021/cs500563s
[34] Zhang R., Li H., McEwen J.-S.: J. Phys. Chem. C, 2017, 121, 25759. https://doi.org/10.1021/acs.jpcc.7b04309
[35] Paolucci C., Parekh A., Khurana I. et al.: J. Am. Chem. Soc., 2016,138, 6028. https://doi.org/10.1021/jacs.6b02651
[36] Kerkeni B., Berthout D., Berthomieu D. et al.: J. Phys. Chem. C, 2018, 122, 16741. https://doi.org/10.1021/acs.jpcc.8b03572
[37] Chen P., Khetan A., Jabłońska M. et al.: Appl. Catal. B-Environ., 2018, 237, 263. https://doi.org/10.1016/j.apcatb.2018.05.091
[38] Zhang R., Anderst E., Groden K., McEwen J.-S.: Ind. Eng. Chem. Res., 2018, 57, 13396. https://doi.org/10.1021/acs.iecr.8b03643
[39] Baran R., Valentin L., Krafft J.-M. et al.: Phys. Chem. Chem. Phys., 2017, 19, 13553. https://doi.org/10.1039/C7CP02096A
[40] Ettireddy P., Ettireddy N., Mamedov S. et al.: Appl. Catal. B, 2007, 76, 123. https://doi.org/10.1016/j.apcatb.2007.05.010
[41] Liu F., He H., Ding Y., Zhang C.: Appl. Catal. B, 2009, 93, 194. https://doi.org/10.1016/j.apcatb.2009.09.029
[42] Liang X., Li J., Lin Q., Sun K.: Catal. Commun., 2007, 8, 1901. https://doi.org/10.1016/j.catcom.2007.03.006
[43] Samojeden B., Motak M., Grzybek T.: C. R. Chim., 2015, 18, 1049. https://doi.org/10.1016/j.crci.2015.04.001
[44] Favez J.-Y., Weilenmann M., Stilli J.: Atmos. Environ., 2009, 43, 996. https://doi.org/10.1016/j.atmosenv.2008.03.037
[45] Borfecchia E., Lomachenko K., Giordanino F. et al.: Chem. Sci., 2015, 6, 548. https://doi.org/10.1039/C4SC02907K
[46] Dzwigaj S., Massiani P., Davidson A., Che M.: J. Mol. Catal. A-Chem., 2000, 155, 169. https://doi.org/10.1016/S1381-1169(99)00332-5
[47] Dzwigaj S., Matsuoka M., Franck R. et al.: J. Phys. Chem. B, 1998, 102, 6309. https://doi.org/10.1021/jp981454+
[48] Xu W., Zhang G., Chen H.et al.: Chinese J. Catal., 2018, 39, 118. https://doi.org/10.1016/S1872-2067(17)62983-8
[49] Gao F., Kwak J., Szanyi J., Peden C.: Top. Catal., 2013, 56, 1441. https://doi.org/10.1007/s11244-013-0145-8
[50] Janssens T., Falsig H., Lundegaard L. et al.: ACS Catal., 2015, 5, 2832. https://doi.org/10.1021/cs501673g
[51] Paolucci C., Verma A., Bates S. et al.: Angew. Chem. Int. Edit., 2014, 53, 11828. https://doi.org/10.1002/anie.201407030
[52] Mao Y., Wang Z., Wang H.-F., Hu P.: ACS Catal., 2016, 6, 7882. https://doi.org/10.1021/acscatal.6b01449
[53] Günter T., Carvalho H., Doronkin D. et al.: Chem. Commun., 2015, 51, 9227. https://doi.org/10.1039/C5CC01758K
[54] Mao Y., Wang H.-F., Hu P.: Int. J. Quantum Chem., 2015, 115, 618. https://doi.org/10.1002/qua.24844
[55] Brüggemann T., Keil F.: J. Phys. Chem. C, 2011, 115, 23854. https://doi.org/10.1021/jp206931z
[56] Hermann K., Pettersson L., Casida M. et al.: StoBe-deMon; deMon Software: Stockholm, Berlin 2005.http://www.fhi-berlin.mpg.de/KHsoftware/StoBe/
[57] Perdew J., Burke K., Ernzerhof M.: Phys. Rev. Lett., 1996, 77, 3865. https://doi.org/10.1103/PhysRevLett.77.3865
[58] Hammer B., Hansen L., Nørskov J.: Phys. Rev. B, 1999, 59, 7413. https://doi.org/10.1103/PhysRevB.59.7413
[59] Broclawik E., Salahub D.: J. Mol. Catal., 1993, 82, 117. https://doi.org/10.1016/0304-5102(93)80028-S
[60] Jasiński R.: React. Kinet. Mech. Catal., 2016, 119, 49. https://doi.org/10.1007/s11144-016-1038-1
[61] Mulliken R.: J. Chem. Phys., 1955, 23, 1833. https://doi.org/10.1063/1.1740589
[62] Mayer I.: Chem. Phys. Lett., 1983, 97, 270. https://doi.org/10.1016/0009-2614(83)80005-0
[63] Mayer I.: J. Mol. Struc.-THEOCHEM, 1987, 149, 81. https://doi.org/10.1016/0166-1280(87)80048-9
[64] Friedrich C.: Geometrische, elektronische und vibronische Eigenschaften der reinen und defektbehafteten V2O5(010)-Oberfläche und deren Wechselwirkung mit Adsorbaten, FU, Berlin 2004. https://doi.org/10.17169/refubium-18117
[65] http://www.iza-structure.org/databases/. (accessed on 03.02.2020)