Structures and vibrational spectra of Ti-MWW zeolite upon adsorption of H2O and NH3: A density functional theory study

doi:10.1016/S1872-2067(15)60900-7

Abstract

Abstract:

The structures and vibrational spectroscopic features of framework Ti(IV) species in Ti-MWW zeolite upon adsorption of H₂O and NH₃ were investigated by density functional theory. The calculations were carried out on cluster models up to 36 tetrahedra at the B3LYP/6-31G(d,p) level of theory. The calculated results indicate that both Ti(OSi)₄ and Ti(OSi)₃OH species can interact with H₂O or NH₃ molecules to form five-coordinated complexes. The Ti(OSi)₃OH species has higher Lewis acidity and adsorbs the ligands more easily than Ti(OSi)₄. The Ti-specific band is attributed to the collective vibration of the antisymmetric stretching of Ti-O-Si bonds. The vibrational frequencies of coordinated Ti species can be divided into two regions: the Ti-specific vibration region and the hydroxyl group vibration region. After adsorption of H₂O, the Ti-specific band of the Ti(OSi)₄ species shifted from 960 to 970 cm^-1, and the Ti-specific bands of the Ti(OSi)₃OH species shifted from 990 cm^-1 (T1 site) and 970 cm^-1 (T3 site) to 980 cm^-1. The frequencies of the corresponding NH₃ adducts were about 5 cm^-1 higher. The Ti(OSi)₃OH species can also form hydrogen bonded complexes with H₂O and NH₃ through Ti-OH, resulting in the hydroxyl stretching band of Ti-OH red shifting by 500-1100 cm^-1 and appearing in the 2700-3200 cm^-1 region.

Key words: Density functional theory, Titanosilicate, Coordination, Vibrational frequency, Infrared spectroscopy

Yiming Qiao, Zhilin Fan, Yanjiao Jiang, Na Li, Hao Dong, Ning He, Danhong Zhou. Structures and vibrational spectra of Ti-MWW zeolite upon adsorption of H₂O and NH₃: A density functional theory study[J]. Chinese Journal of Catalysis, 2015, 36(10): 1733-1741.

×
share this article

Add to citation manager EndNote|Ris|BibTeX

URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(15)60900-7

https://www.cjcatal.com/EN/Y2015/V36/I10/1733

References

[1] Clerici M G, Bellussi G, Romano U. J Catal, 1991, 129: 159
[2] Tatsumi T, Nakamura M, Negishi S, Tominaga H. J Chem Soc, Chem Commun, 1990: 476
[3] Bellussi G, Carati A, Clerici M G, Maddinelli G, Millini R. J Catal, 1992, 133: 220
[4] Clerici M G, Ingallina P. J Catal, 1993, 140: 71
[5] Wu P, Tatsumi T, Komatsu T, Yashima T. J Phys Chem B, 2001, 105: 2897
[6] Wu P, Liu Y M, He M Y, Tatsumi T. J Catal, 2004, 228: 183
[7] Wang L L, Liu Y M, Xie W, Zhang H J, Wu H H, Jiang Y W, He M Y, Wu P. J Catal, 2007, 246: 205
[8] Zhao S, Xie W, Liu Y M, Wu P. Chin J Catal (赵松, 谢伟, 刘月明, 吴鹏. 催化学报), 2011, 32:179
[9] Fan W B, Wu P, Tatsumi T. J Catal, 2008, 256: 62
[10] Bellussi G, Rigutto M S. Stud Surf Sci Catal, 2001, 137: 911
[11] Soult A S, Poore D D, Mayo E I, Stiegman A E. J Phys Chem B, 2001, 105: 2687
[12] Notari B. Adv Catal, 1996, 41: 253
[13] Vayssilov G N. Catal Rev-Sci Eng, 1997, 39: 209
[14] Sinclair P E, Catlow C R A. J Phys Chem B, 1999, 103: 1084
[15] Nakagawa K, Kajita C, Ikenaga N, Suzuki T, Kobayashi T, Nishitani-Gamo M, Ando T. J Phys Chem B, 2003, 107: 4080
[16] To J, Sokol A A, French S A, Catlow C R A. J Phys Chem C, 2008, 112: 7173
[17] Bonino F, Damin A, Ricchiardi G, Ricci M, Spanò G, D'Aloisio R, Zecchina A, Lamberti C, Prestipino C, Bordiga S. J Phys Chem B, 2004, 108: 3573
[18] Wu P, Nuntasri D, Ruan J F, Liu Y M, He M Y, Fan W B, Terasaki O, Tatsumi T. J Phys Chem B, 2004, 108: 19126
[19] Bolis V, Bordiga S, Lamberti C, Zecchina A, Carati A, Rivetti F, Spanò G, Petrini G. Microporous Mesoporous Mater, 1999, 30: 67
[20] Bordiga S, Coluccia S, Lamberti C, Marchese L, Zecchina A, Boscherini F, Buffa F, Genoni F, Leofanti G. J Phys Chem, 1994, 98: 4125
[21] Damin A, Bordiga S, Zecchina A, Lamberti C. J Chem Phys, 2002, 117: 226
[22] Damin A, Bonino F, Ricchiardi G, Bordiga S, Zecchina A, Lamberti C. J Phys Chem B, 2002, 106: 7524
[23] Ricchiardi G, de Man A, Sauer J. Phys Chem Chem Phys, 2000, 2: 2195
[24] Bordiga S, Damin A, Bonino F, Zecchina A, Spanò G, Rivetti F, Bolis V, Prestipino C, Lamberti C. J Phys Chem B, 2002, 106: 9892
[25] Zhanpeisov N U, Anpo M. J Am Chem Soc, 2004, 126: 9439
[26] Gallo E, Bonino F, Swarbrick J C, Petrenko T, Piovano A, Bordiga S, Gianolio D, Groppo E, Neese F, Lamberti C, Glatzel P. ChemPhysChem, 2013, 14: 79
[27] Yang G, Zhou L J, Liu X C, Han X W, Bao X H. Chem Eur J, 2011, 17: 1614
[28] Zhou D H, Zhang H J, Zhang J J, Sun X M, Li H C, He N, Zhang W P. Microporous Mesoporous Mater, 2014, 195: 216
[29] Leonowicz M E, Lawton J A, Lawton S L, Rubin M K. Science, 1994, 264: 1910
[30] Lawton S L, Leonowicz M E, Partridge P D, Chu P, Rubin M K. Microporous Mesoporous Mater, 1998, 23: 109
[31] Becke A D. Phys Rev A, 1988, 38: 3098
[32] Lee C, Yang W, Parr R G. Phys Rev B, 1988, 37: 785
[33] Boys S F, Bernardi F. Mol Phys, 1970, 19: 553
[34] Scott A P, Radom L. J Phys Chem, 1996, 100: 16502
[35] Foster J P, Weinhold F. J Am Chem Soc, 1980, 102: 7211
[36] Reed A E, Weinstock R B, Weinhold F. J Chem Phys, 1985, 83: 735
[37] Reed A E, Curtiss L A, Weinhold F. Chem Rev, 1988, 88: 899
[38] Carpenter J E, Weinhold F. J Mol Struct:THEOCHEM, 1988, 169: 41
[39] Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Scalmani G, Barone V, Mennucci B, Petersson G A, Nakatsuji H, Caricato M, Li X, Hratchian H P, Izmaylov A F, Bloino J, Zheng G, Sonnenberg J L, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Naka H, Vreven T, Montgomery J A, Peralta J E, Ogliaro F, Bearpark M, Heyd J J, Brothers E, Kudin K N, Staroverov V N, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant J C, Iyengar S S, Tomasi J, Cossi M, Rega N, Millam J M, Klene M, Knox J E, Cross J B, Bakken V, Adamo C, Jaramillo J, Gompert R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Martin R L, Morokuma K, Zakrzewski V G, Voth G A, Salvador P, Dannenberg J J, Dapprich S, Daniels A D, Farkas O, Foresman J B, Ortiz J V, Cioslowski J, Fox D J. Gaussian 09, Revision D. 01, Gaussian, Inc. Wallingford, CT, 2010
[40] Bellussi G, Carati A, Clerici M G, Maddinelli G, Millini R. J Catal, 1992, 133: 220
[41] Wang Y L, Xing S Y, Cao L, Wang S P, Zhou D H. Chin J Catal (王伊蕾, 邢双英, 曹亮, 王善鹏, 周丹红. 催化学报), 2009, 30: 24

Structures and vibrational spectra of Ti-MWW zeolite upon adsorption of H₂O and NH₃: A density functional theory study

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

[1]	Jin-Nian Hu, Ling-Chan Tian, Haiyan Wang, Yang Meng, Jin-Xia Liang, Chun Zhu, Jun Li. Theoretical screening of single-atom electrocatalysts of MXene-supported 3d-metals for efficient nitrogen reduction [J]. Chinese Journal of Catalysis, 2023, 52(9): 252-262.
[2]	Lu Cheng, Xuning Chen, P. Hu, Xiao-Ming Cao. Advantages and limitations of hydrogen peroxide for direct oxidation of methane to methanol at mono-copper active sites in Cu-exchanged zeolites [J]. Chinese Journal of Catalysis, 2023, 51(8): 135-144.
[3]	Zhaochun Liu, Xue Zong, Dionisios G. Vlachos, Ivo A. W. Filot, Emiel J. M. Hensen. A computational study of electrochemical CO₂ reduction to formic acid on metal-doped SnO₂ [J]. Chinese Journal of Catalysis, 2023, 50(7): 249-259.
[4]	Liyuan Gong, Ying Wang, Jie Liu, Xian Wang, Yang Li, Shuai Hou, Zhijian Wu, Zhao Jin, Changpeng Liu, Wei Xing, Junjie Ge. Reshaping the coordination and electronic structure of single atom sites on the right branch of ORR volcano plot [J]. Chinese Journal of Catalysis, 2023, 50(7): 352-360.
[5]	Shipeng Geng, Liming Chen, Haixin Chen, Yi Wang, Zhao-Bin Ding, Dandan Cai, Shuqin Song. Revealing the electrocatalytic mechanism of layered crystalline CoMoO₄ for water splitting: A theoretical study from facet selecting to active site engineering [J]. Chinese Journal of Catalysis, 2023, 50(7): 334-342.
[6]	Zheng-Qing Huang, Shu-Yue He, Tao Ban, Xin Gao, Yun-Hua Xu, Chun-Ran Chang. Mechanistic and microkinetic study of nonoxidative coupling of methane on Pt-Cu alloy catalysts: From single-atom sites to single-cluster sites [J]. Chinese Journal of Catalysis, 2023, 48(5): 90-100.
[7]	Jinpeng Li, Jie Chen, Qingshu Zheng, Bo Tu, Tao Tu. Magnetic core-shell composites accessed by coordination assembly boost catalytic CO₂ valorization [J]. Chinese Journal of Catalysis, 2023, 48(5): 258-266.
[8]	Huijuan Jing, Jun Long, Huan Li, Xiaoyan Fu, Jianping Xiao. Computational insights on potential dependence of electrocatalytic synthesis of ammonia from nitrate [J]. Chinese Journal of Catalysis, 2023, 48(5): 205-213.
[9]	Zhiyue Zhao, Zhiwei Jiang, Yizhe Huang, Mebrouka Boubeche, Valentina G. Matveeva, Hector F. Garces, Huixia Luo, Kai Yan. Facile synthesis of CoSi alloy catalysts with rich vacancies for base- and solvent-free aerobic oxidation of aromatic alcohols [J]. Chinese Journal of Catalysis, 2023, 48(5): 175-184.
[10]	Sue-Faye Ng, Xingzhu Chen, Joel Jie Foo, Mo Xiong, Wee-Jun Ong. 2D carbon nitrides: Regulating non-metal boron-doped C₃N₅ for elucidating the mechanism of wide pH range photocatalytic hydrogen evolution reaction [J]. Chinese Journal of Catalysis, 2023, 47(4): 150-160.
[11]	Chengcheng Chen, Fangting Liu, Qiaoyu Zhang, Zhengguo Zhang, Qiong Liu, Xiaoming Fang. Theoretical design and experimental study of pyridine-incorporated polymeric carbon nitride with an optimal structure for boosting photocatalytic CO₂ reduction [J]. Chinese Journal of Catalysis, 2023, 46(3): 91-102.
[12]	Ni Wang, Xue-Peng Zhang, Jinxiu Han, Haitao Lei, Qingxin Zhang, Hang Zhang, Wei Zhang, Ulf-Peter Apfel, Rui Cao. Promoting hydrogen evolution reaction with a sulfonic proton relay [J]. Chinese Journal of Catalysis, 2023, 45(2): 88-94.
[13]	Tingting Jiang, Weiwei Xie, Shipeng Geng, Ruchun Li, Shuqin Song, Yi Wang. Constructing oxygen vacancy-regulated cobalt molybdate nanoflakes for efficient oxygen evolution reaction catalysis [J]. Chinese Journal of Catalysis, 2022, 43(9): 2434-2442.
[14]	Xiangyu Meng, Rui Li, Junyi Yang, Shiming Xu, Chenchen Zhang, Kejia You, Baochun Ma, Hongxia Guan, Yong Ding. Hexanuclear ring cobalt complex for photochemical CO₂ to CO conversion [J]. Chinese Journal of Catalysis, 2022, 43(9): 2414-2424.
[15]	Nan Li, Chuanyi Wang, Ke Zhang, Haiqin Lv, Mingzhe Yuan, Detlef W. Bahnemann. Progress and prospects of photocatalytic conversion of low-concentration NO_x [J]. Chinese Journal of Catalysis, 2022, 43(9): 2363-2387.