Citation: LIANG Jian-Ming, ZHANG Ri-Guang, ZHAO Qiang, DONG Jin-Xiang, WANG Bao-Jun, LI Jin-Ping. Hydrogen Adsorption on Zeolite Na-MAZ and Li-MAZ Clusters[J]. Acta Physico-Chimica Sinica, ;2011, 27(07): 1647-1653. doi: 10.3866/PKU.WHXB20110714 shu

Hydrogen Adsorption on Zeolite Na-MAZ and Li-MAZ Clusters

  • Received Date: 20 January 2011
    Available Online: 23 May 2011

    Fund Project: 国家自然科学基金(20871090, 20976115, 20906066)资助项目 (20871090, 20976115, 20906066)

  • Hydrogen adsorption on zeolite Na-MAZ and Li-MAZ clusters was investigated using density functional theory (DFT) with the generalized gradient approximation (GGA) of the Perdew-Burke- Ernzerhof (PBE) exchange-correction functional and the double numerical plus polarization (DNP) basis set. Equilibrium structural parameters, vibration frequencies, and adsorption energies were obtained and compared. The calculated results show that four stable adsorption sites are present on zeolite MAZ. They are designated SI′, SI″, SII′, and SII″, respectively. The most stable adsorption structure was hydrogen on the SII″ site of zeolite Na-MAZ and the hydrogen on the SI″ and SII″ sites of zeolite Li-MAZ were the most stable. We also found that larger adsorption energies indicate longer H―H bond distances and a lower vibration frequency shift. The adsorption ability of zeolite Li-MAZ toward hydrogen is stronger than that of zeolite Na-MAZ. Zeolite Li-MAZ has a higher theoretical hydrogen storage capacity and it may be a potential hydrogen storage material.

  • 加载中
    1. [1]

      (1) Schlapbach, L.; Züttel, A. Nature 2001, 414, 353.  

    2. [2]

      (2) Dai,W.; Luo, J. S.; Tang, Y. J.;Wang, C. Y.; Chen, S. J.; Sun,W. G. Acta Phys. Sin. 2009, 58, 1890. [戴伟, 罗江山, 唐永建, 王朝阳, 陈善俊, 孙卫国. 物理学报, 2009, 58, 1890.]

    3. [3]

      (3) Prasanth, K. P.; Pillai, R. S.; Peter, S. A.; Bajaj, H. C.; Jasra, R. V.; Chung, H. D.; Kim, T. H.; Song, S. D. J. Alloy. Compd. 2008, 466, 439.  

    4. [4]

      (4) Weitkamp, J.; Fritz, M.; Ernst, S. Int. J. Hydrog. Energy 1995, 20, 967.  

    5. [5]

      (5) Dong, J. X.;Wang, X. Y.; Xu, H.; Zhao, Q.; Li, J. P. Int. J. Hydrog. Energy 2007, 32, 4998.

    6. [6]

      (6) Zecchina, A.; Bordiga, S.; Vitillo, J. G.; Ricchiardi, G.; Lamberti, C.; Spoto, G.; Bj?rgen, M.; Lillerud, K. P. J. Am. Chem. Soc. 2005, 127, 6361.  

    7. [7]

      (7) Langmi, H.W.; Book, D.;Walton, A.; Johnson, S. R.; Al- Mamouri, M. M.; Speight, J. D.; Edwards, P. P.; Harris, I. R.; Anderson, P. A. J. Alloy. Compd. 2005, 404-406, 637.

    8. [8]

      (8) Jhung, S. H.; Lee, J. S.; Yoon, J.W.; Kim, D. P.; Chang, J. S. Int. J. Hydrog. Energy 2007, 32, 4233.  

    9. [9]

      (9) Li, Y.; Yang, R. T. J. Phys. Chem. B 2006, 110, 17175.  

    10. [10]

      (10) Du, X. M.;Wu, E. D. Acta Phys. -Chim. Sin. 2009, 25, 549. [杜晓明, 吴尔冬. 物理化学学报, 2009, 25, 549.]

    11. [11]

      (11) Du, X. M.;Wu, E. D. Acta Phys. -Chim. Sin. 2009, 25, 1823. [杜晓明, 吴尔冬. 物理化学学报, 2009, 25, 1823.]

    12. [12]

      (12) Kang, L. H.; Deng,W. Q.; Han, K. L.; Zhang, T.; Liu, Z. M. Int. J. Hydrog. Energy 2008, 33, 105.

    13. [13]

      (13) Torres, F. J.; Civalleri, B.; Terentyev, A.; Uglien , P.; Pisani, C. J. Phys. Chem. C 2007, 111, 1871.  

    14. [14]

      (14) Palomino, G. T.; Carayol, M. R. L.; Areán, C. O. J. Mater. Chem. 2006, 28, 2884.

    15. [15]

      (15) Benco, L.; Bucko, T.; Hafner, J.; Toulhoat, H. J. Phys. Chem. B 2005, 109, 22491.  

    16. [16]

      (16) Areán, C. O.; Palomino, G. T.; Carayol, M. R. L.; Pulido, A.; Rube š, M.; Bludsky, O.; Nachtigall, P. Chem. Phys. Lett. 2009, 477, 139.  

    17. [17]

      (17) Martucci, A.; Alberti, A.; Guzman-Castillo, M. L.; Di Renzo, F.; Fajula, F. Microporous Mesoporous Mat. 2003, 63, 33.  

    18. [18]

      (18) Florián, J.; Kubelková, L.; Kotrla, J. J. Mol. Struct. 1995, 349, 435.  

    19. [19]

      (19) Zhang, R. G.; Ling, L. X.;Wang, B. J.; Huang,W. Appl. Surf. Sci. 2010, 256, 6717.  

    20. [20]

      (20) Zhang, R. G.;Wang, B. J.; Ling, L. X.; Liu, H. Y.; Huang,W. Appl. Surf. Sci. 2010, 257, 1175.  

    21. [21]

      (21) vind, N.; Andzelm, J.; Reindel, K.; Fitzgerald, G. Int. J. Mol. Sci. 2002, 3, 423.  

    22. [22]

      (22) Szalewicz, K.; Jeziorski, B. From van derWaals to Strongly Bound Complexes. In Molecular Interactions; Scheiner, S. Eds.; JohnWiley & Sons: New York, 1997; p 3.

    23. [23]

      (23) Novoa, J. J.; Sosa, C. J. Phys. Chem. 1995, 99, 15837.  

    24. [24]

      (24) van den Berg, A.W. C.; Bromley, S. T.;Wojdel, J. C.; Jansen, J. C. Phys. Rev. B 2005, 72, 155428.  

    25. [25]

      (25) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.  


  • 加载中
    1. [1]

      Jie ZHAOSen LIUQikang YINXiaoqing LUZhaojie 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

    2. [2]

      Hao XURuopeng LIPeixia YANGAnmin LIUJie 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

    3. [3]

      Jingke LIUJia CHENYingchao 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

    4. [4]

      Hui Wang Abdelkader Labidi Menghan Ren Feroz Shaik Chuanyi Wang . 微观结构调控的g-C3N4在光催化NO转化中的最新进展:吸附/活化位点的关键作用. Acta Physico-Chimica Sinica, 2025, 41(5): 100039-. doi: 10.1016/j.actphy.2024.100039

    5. [5]

      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

    6. [6]

      Jie ZHAOHuili ZHANGXiaoqing LUZhaojie 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

    7. [7]

      Qin Hu Liuyun Chen Xinling Xie Zuzeng Qin Hongbing Ji Tongming Su . Ni掺杂构建电子桥及激活MoS2惰性基面增强光催化分解水产氢. Acta Physico-Chimica Sinica, 2024, 40(11): 2406024-. doi: 10.3866/PKU.WHXB202406024

    8. [8]

      Tongtong Zhao Yan Wang Shiyue Qin Liang Xu Zhenhua Li . New Experiment Development: Upgrading and Regeneration of Discarded PET Plastic through Electrocatalysis. University Chemistry, 2024, 39(3): 308-315. doi: 10.3866/PKU.DXHX202309003

    9. [9]

      Yuchen Zhou Huanmin Liu Hongxing Li Xinyu Song Yonghua Tang Peng Zhou . 设计热力学稳定的贵金属单原子光催化剂用于乙醇的高效非氧化转化形成高纯氢和增值产物乙醛. Acta Physico-Chimica Sinica, 2025, 41(6): 100067-. doi: 10.1016/j.actphy.2025.100067

    10. [10]

      Xiaochen Zhang Fei Yu Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026

    11. [11]

      Weina Wang Lixia Feng Fengyi Liu Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022

    12. [12]

      Peng XUShasha WANGNannan CHENAo WANGDongmei 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

    13. [13]

      Zeyu XUAnlei DANGBihua DENGXiaoxin ZUOYu LUPing YANGWenzhu 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

    14. [14]

      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

    15. [15]

      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

    16. [16]

      Fugui XIDu LIZhourui YANHui WANGJunyu XIANGZhiyun 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

    17. [17]

      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

    18. [18]

      Jiali CHENGuoxiang ZHAOYayu YANWanting XIAQiaohong LIJian 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

    19. [19]

      Maitri BhattacharjeeRekha Boruah SmritiR. N. Dutta PurkayasthaWaldemar ManiukiewiczShubhamoy ChowdhuryDebasish MaitiTamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007

    20. [20]

      Shuanglin TIANTinghong GAOYutao LIUQian CHENQuan XIEQingquan XIAOYongchao LIANG . First-principles study of adsorption of Cl2 and CO gas molecules by transition metal-doped g-GaN. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1189-1200. doi: 10.11862/CJIC.20230482

Metrics
  • PDF Downloads(1288)
  • Abstract views(3909)
  • HTML views(3)

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

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索
Address:Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888
Powered By info@rhhz.net

/

DownLoad:  Full-Size Img  PowerPoint
Return