Citation: LIU Jie-Xiang, ZHANG Xiao-Guang, DUAN Zhong-Yu, LIU Xiao-Li. NO_x Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves[J]. Acta Physico-Chimica Sinica, ;2010, 26(10): 2679-2685. doi: 10.3866/PKU.WHXB20101013 shu

NO_x Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves

1.
1. School of Chemical Engineering, Hebei University of Technology, Tianjin 300130, P. R. China;
2. College of Chemistry, Nankai University, Tianjin 300071, P. R. China

Received Date: 20 April 2010
Available Online: 27 September 2010
Fund Project: 河北省科技支撑计划(06215124) (06215124)天津市自然科学基金(08JCYBJC00700)资助项目. (08JCYBJC00700)

NO_x adsorption in silver-exchanged aluminophosphate molecular sieves ([Ag]-SAPO-5 and [Ag]-TAPO-5) was investigated using the density functional theory (DFT). Equilibrium structure parameters and adsorption energies were obtained and compared. The results indicated that the η¹-N mode was more stable than the η¹-O mode. The adsorption energy values of NO_x followed the order: NO₂>NO>N₂O. Compared to the free gas state, the bond parameters of NO and NO₂ in the adsorbed state changed more than that of N₂O in [Ag]-SAPO-5 and [Ag]-TAPO-5. Moreover, [Ag]-SAPO-5 and [Ag]-TAPO-5 had a higher activation for the NO_x molecule compared to [Ag]-AlMOR. The resistance capabilities of [Ag]-SAPO-5 and [Ag]-TAPO-5 to SO₂,H₂O, and O₂ were also studied and analyzed. In addition, the interaction mechanism of NO_x in silver-exchanged aluminophosphate molecular sieves was investigated using natural bond orbital (NBO) analysis.
- Nitrogen oxide,
- Aluminophosphate molecular sieves,
- Silver,
- Adsorption,
- Density functional theory
1. [1]
  
  1. Iwamoto, M.; Furukawa, H.; Kagawa, S. Newdevelopments in zeolite science and technology. Amsterdam: Elsevier, 1986: 943
2. [2]
  2. Sun, Y. M.; Yang, P.; Cao, A. N.; Zhang, Y. Acta Phys.-Chim. Sin., 2001, 17(8): 761 [孙岳明,杨萍,曹爱年,张远援物理化学学报, 2001, 17(8): 761]
3. [3]
  3. Feng, X. B.; Keith, H. W. J. Catal., 1997, 166: 368
4. [4]
  4. Iwamoto, M.; Yahiro, H.; Shin, H. K.; Watanabe, M.; Guo, J.W.; Konno, M.; Chikahisa, T.; Murayama, T. Appl. Catal. B-Environ., 1994, 5: L1
5. [5]
  5. Bethke, K. A.; Kung, H. H. J. Catal., 1997, 172: 93
6. [6]
  6. Shimizu, K. A.; Hattori, T. Appl. Catal. B-Environ., 2000, 25: 239
7. [7]
  7. Shi, C.; Cheng, M. J.; Qu, Z. P.; Yang, X. F.; Bao. X. H. Chem. J. Chin. Univ., 2003, 23(4): 628 [石川,程谟杰, 曲振平,杨学锋,包信和.高等学校化学学报, 2003, 23(4): 628]
8. [8]
  8. Li, Z.; Flytzani-Stephanopoulos, M. J. Catal., 1999, 182: 313
9. [9]
  9. Masuda, K.; Shinodab, K.; Katob, T.; Tsujimura, K. Appl. Catal. B- Environ., 1998, 15: 29
10. [10]
  10. Akolekar, D. B.; Bhargava, S. K. J. Mol. Catal. A-Chem., 2000, 157: 199
11. [11]
  11. Kurshev,V.; Kevan, L.; Parillo, D. J.; Pereira, C.; Kokotailo, G. T.; rte, R. J. J. Phys. Chem., 1994, 98: 10160
12. [12]
  12. Campelo, J. M.; Garcia, A; Luna, D.; Marinas, J. M.; Martinez, M. I. Mater. Chem. Phys., 1989, 21: 409
13. [13]
  13. Dědecek, J.; Cejka, J.; Wichterlová, B. Appl. Catal. B-Environ., 1998, 15: 233
14. [14]
  14. Frache, A.; Palella, B.; Cadoni, M.; Pirone, R.; Ciambelli, P.; Pastore, H. O.; Marchese, L. Catal. Today, 2002, 75: 359
15. [15]
  15. Panayotov, D.; Dimitrov, L.; Khristova, M.; Petrov, L.; Mehandjiev, D. Appl. Catal. B-Environ., 1995, 6: 61
16. [16]
  16. Elanany, M.; Vercauteren, D. P.; Kubo, M.; Miyamoto, A. J. Mol. Catal. A-Chem., 2006, 248: 181
17. [17]
  17. Liu, J. X.;Wei, X.; Zhang, X. G.; Han, E. S. Acta Phys.-Chim. Sin., 2009, 25(10): 2123 [刘洁翔, 魏贤,张晓光,韩恩山. 物理化学学报, 2009, 25(10): 2123]
18. [18]
  18. Liu, J. X.;Wei, X.; Zhang, X. G.; Wang, G. X.; Han, E. S.; Wang, J. G. Acta Phys.-Chim. Sin., 2009, 25(1): 91 [刘洁翔,魏贤, 张晓光, 王桂香,韩恩山,王建国.物理化学学报, 2009, 25(1): 91]
19. [19]
  19. Jiang, N.; Yuan, S. P.; Qin, Z. F.; Wang, J. G.; Jiao, H. J., Li ,Y. W. Chinese Journal of Catalysis, 2001, 25(10): 779 [蒋南,袁淑萍,秦张峰,王建国, 焦海军, 李永旺援催化学报, 2001, 25(10): 779]
20. [20]
  20. Uzunova, E. L.; Göltl, F.; Kresse, G.; Hafner, J. J. Phys. Chem. C, 2009, 113: 5274
21. [21]
  21. Material Studio, Version 2.2.1. San Die : Accehys Inc., 2002
22. [22]
  22. Becke, A. D. J. Chem. Phys., 1988, 88: 2547
23. [23]
  23. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B-Solid State, 1988, 37: 785
24. [24]
  24. Bergner, A.; Dolg, M.; Kuechle,W.; Stoll, H.; Preuss, H. Mol. Phys., 1993, 80: 1431
25. [25]
  25. Zhou, D. H.; He, N.; Wang, Y. Q.; Yang, G.; Liu, X. C.; Bao, X. H. J. Mol. Struct.-Theochem, 2005, 756: 39
26. [26]
  26. Zhou, D. H.; Wang, Y. Q.; He, N.; Yang, G. Acta Phys.-Chim. Sin., 2006, 22(5): 512 [周丹红,王玉清,贺宁,杨刚. 物理化学学报, 2006, 22(5): 512]
27. [27]
  27. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; et al. Gaussian 03, Revision B.04, NBOVersion 3.1. Pittsburgh, PA: Gaussian Inc., 2005
28. [28]
  28. Zhanpeisov, N. U.; Martra, G.; Ju, W. S.; Matsuoka, M.; Coluccia, S.; Anpo, M. J. Mol. Catal. A-Chem., 2003, 201: 237
29. [29]
  29. Zhang, T.; Ren, L. L.; Lin, L. W. Chinese Journal of Catalysis, 2004, 25(1): 75 [张涛, 任丽丽,林励吾援催化学报, 2004, 25 (1): 75]
1. [1]
  Laiying Zhang , Yaxian Zhu . Exploring the Silver Family. University Chemistry, 2024, 39(9): 1-4. doi: 10.12461/PKU.DXHX202409015
2. [2]
  Wei Li , Jinfan Xu , Yongjun Zhang , Ying Guan . 共价有机框架整体材料的制备及食品安全非靶向筛查应用——推荐一个仪器分析综合化学实验. University Chemistry, 2025, 40(6): 276-285. doi: 10.12461/PKU.DXHX202406013
3. [3]
  Zeyu XU , Anlei DANG , Bihua DENG , Xiaoxin ZUO , Yu LU , Ping YANG , Wenzhu YIN . Evaluation of the efficacy of graphene oxide quantum dots as an ovalbumin delivery platform and adjuvant for immune enhancement. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1065-1078. doi: 10.11862/CJIC.20240099
4. [4]
  Jingke LIU , Jia CHEN , Yingchao HAN . Nano hydroxyapatite stable suspension system: Preparation and cobalt adsorption performance. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1763-1774. doi: 10.11862/CJIC.20240060
5. [5]
  Hui Wang , Abdelkader Labidi , Menghan Ren , Feroz Shaik , Chuanyi Wang . Recent Progress of Microstructure-Regulated g-C₃N₄ in Photocatalytic NO Conversion: The Pivotal Roles of Adsorption/Activation Sites. Acta Physico-Chimica Sinica, 2025, 41(5): 100039-0. doi: 10.1016/j.actphy.2024.100039
6. [6]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
7. [7]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
8. [8]
  Peng XU , Shasha WANG , Nannan CHEN , Ao WANG , Dongmei YU . Preparation of three-layer magnetic composite Fe₃O₄@polyacrylic acid@ZiF-8 for efficient removal of malachite green in water. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 544-554. doi: 10.11862/CJIC.20230239
9. [9]
  Jing Wang , Pingping Li , Yuehui Wang , Yifan Xiu , Bingqian Zhang , Shuwen Wang , Hongtao Gao . Treatment and Discharge Evaluation of Phosphorus-Containing Wastewater. University Chemistry, 2024, 39(5): 52-62. doi: 10.3866/PKU.DXHX202309097
10. [10]
  Guang Huang , Lei Li , Dingyi Zhang , Xingze Wang , Yugai Huang , Wenhui Liang , Zhifen Guo , Wenmei Jiao . Cobalt’s Valor, Nickel’s Foe: A Comprehensive Chemical Experiment Utilizing a Cobalt-based Imidazolate Framework for Nickel Ion Removal. University Chemistry, 2024, 39(8): 174-183. doi: 10.3866/PKU.DXHX202311051
11. [11]
  Fugui XI , Du LI , Zhourui YAN , Hui WANG , Junyu XIANG , Zhiyun DONG . Functionalized zirconium metal-organic frameworks for the removal of tetracycline from water. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 683-694. doi: 10.11862/CJIC.20240291
12. [12]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
13. [13]
  Ping ZHANG , Chenchen ZHAO , Xiaoyun CUI , Bing XIE , Yihan LIU , Haiyu LIN , Jiale ZHANG , Yu'nan CHEN . Preparation and adsorption-photocatalytic performance of ZnAl@layered double oxides. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1965-1974. doi: 10.11862/CJIC.20240014
14. [14]
  Yuhao SUN , Qingzhe DONG , Lei ZHAO , Xiaodan JIANG , Hailing GUO , Xianglong MENG , Yongmei GUO . Synthesis and antibacterial properties of silver-loaded sod-based zeolite. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 761-770. doi: 10.11862/CJIC.20230169
15. [15]
  Jiali CHEN , Guoxiang ZHAO , Yayu YAN , Wanting XIA , Qiaohong LI , Jian ZHANG . Machine learning exploring the adsorption of electronic gases on zeolite molecular sieves. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 155-164. doi: 10.11862/CJIC.20240408
16. [16]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
17. [17]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
18. [18]
  Xinwan Zhao , Yue Cao , Minjun Lei , Zhiliang Jin , Tsubaki Noritatsu . Constructing S-scheme heterojunctions by integrating covalent organic frameworks with transition metal sulfides for efficient noble-metal-free photocatalytic hydrogen evolution. Acta Physico-Chimica Sinica, 2025, 41(12): 100152-0. doi: 10.1016/j.actphy.2025.100152
19. [19]
  Yupeng TANG , Haiying YANG , Fan JIN , Nan LI . Hydrogen storage properties of C₆S₆Li₆: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(9): 1827-1839. doi: 10.11862/CJIC.20240460
20. [20]
  Pei Li , Yuenan Zheng , Zhankai Liu , An-Hui Lu . Boron-Containing MFI Zeolite: Microstructure Control and Its Performance of Propane Oxidative Dehydrogenation. Acta Physico-Chimica Sinica, 2025, 41(4): 2406012-0. doi: 10.3866/PKU.WHXB202406012

Get Citation

PDF

XML

Metrics

PDF Downloads(1197)
Abstract views(4106)
HTML views(14)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

NOx Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves

Metrics

通讯作者: 陈斌, bchen63@163.com

NO_x Molecule Adsorption in [Ag]-MAPO-5 (M=Si, Ti)Molecular Sieves