Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (1): 41-50.doi: 10.3866/PKU.WHXB201411132
• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles Next Articles
XU Hong1, TONG Min-Man1, WU Dong1, XIAO Gang2, YANG Qing-Yuan1, LIU Da-Huan1, ZHONG Chong-Li1
Received:2014-08-05
Revised:2014-11-13
Published:2014-12-25
Contact:
XIAO Gang, LIU Da-Huan
E-mail:jh_xiaog@petrochina.com.cn;liudh@mail.buct.edu.cn
Supported by:The project was supported by the National Key Basic Research Programof China (973) (2013CB733503), National Natural Science Foundation of China (21136001, 21276008, 21276009, 21322603), and Doctoral Programof Higher Education of China (20110010130001).
XU Hong, TONG Min-Man, WU Dong, XIAO Gang, YANG Qing-Yuan, LIU Da-Huan, ZHONG Chong-Li. Computational Study of Metal-Organic Frameworks for Removing H2S from Natural Gas[J]. Acta Phys. -Chim. Sin. 2015, 31(1), 41-50. doi: 10.3866/PKU.WHXB201411132
| (1) Shahbaz, M.; Lean, H. H.; Farooq, A. Renew. Sust. Energ. Rev. 2013, 18, 87. doi: 10.1016/j.rser.2012.09.029 (2) Tagliabue, M.; Farrusseng, D.; Valencia, S.; Aguado, S.; Ravon, U.; Rizzo, C.; Corma, A.; Mirodatos, C. Chem. Eng. J. 2009, 155, 553. doi: 10.1016/j.cej.2009.09.010 (3) Vaesen, S.; Guillerm, V.; Yang, Q. Y.; Wiersum, A. D.; Marszalek, B.; Gil, B.; Vimont, A.; Daturi, T.; Llewellyn, P. L.; Serre, C.; Maurin, G.; Weireld, G. D. Chem. Commun. 2013, 49, 10082. doi: 10.1039/c3cc45828h (4) Belmabkhout, Y.; Heymans, N.; Weireld, G. D.; Sayari, A. Energy & Fuels 2011, 25, 1310. doi: 10.1021/ef1015704 (5) Guidotti, T. L. Occupational Medicine-Oxford 1996, 46, 367. doi: 10.1093/occmed/46.5.367 (6) Cosoli, P.; Ferrone, M.; Pricl, S.; Fermeglia, M. Chem. Eng. J. 2008, 145, 86. doi: 10.1016/j.cej.2008.07.034 (7) Bhide, B. D.; Voskericyan, A.; Stern, S. A. J. Membr. Sci. 1998, 140, 27. doi: 10.1016/S0376-7388(97)00257-3 (8) Yang, Q. Y.; Vaesen, S.; Ragon, F.; Wiersum, A. D.; Wu, D.; Lago, A.; Devic, T.; Martineau, C.; Taulelle, F.; Llewellyn, P. L.; Jobic, H.; Zhong, C. L.; Serre, C.; Weireld, G. D.; Maurin, G. Angew. Chem. 2013, 125, 10506. doi: 10.1002/ange.201302682 (9) An, X. H.; Liu, D. H.; Zhong, C. L. Acta Phys. -Chim. Sin. 2011, 27, 553. [安晓辉, 刘大欢,仲崇立. 物理化学学报, 2011, 27, 553.] doi: 10.3866/PKU.WHXB20110319 (10) Mu, W.; Liu, D. H.; Yang, Q. Y.; Zhong, C. L. Acta Phys. -Chim. Sin. 2010, 26, 1657. [穆韡,刘大欢, 阳庆元,仲崇立. 物理化学学报, 2010, 26, 1657.] doi: 10.3866/PKU.WHXB20100616 (11) Zhong, C. L.; Liu, D. H.; Yang, Q. Y. The Structure-Activity Relationship and Design of Metal-Organic Frameworks; Science Press: Beijing, 2013; pp 1-3. [仲崇立,刘大欢, 阳庆元. 金属-有机骨架材料的构效关系及设计. 北京: 科学出版社, 2013: 1-3.] (12) Lu, Z.; Xing, H.; Sun, R.; Bai, J.; Zheng, B.; Li, Y. Cryst. Growth Des. 2012, 12, 1081. doi: 10.1021/cg201594p (13) Zhai, F.; Zheng, Q.; Chen, Z. CrystEngComm 2013, 15, 2040. doi: 10.1039/c2ce26701b (14) Yang, J.; Grzech, A.; Mulder, F. M.; Dingemans, T. J. Chem. Commun. 2011, 47, 5244. doi: 10.1039/c1cc11054c (15) Schaate, A.; Roy, P.; Godt, A.; Lippke, J.; Waltz, F.; Wiebcke, M.; Behrens, P. Chem. Eur. J. 2011, 17, 6643. doi: 10.1002/chem.v17.24 (16) Ma, Q. T.; Xiao, Y. L.; Tong, M. M.; Li, Z. J.; Yang, Q. Y.; Liu, D. H.; Zhong, C. L. Scientia Sinica Chimica 2014, 44 (6), 812. [麻沁甜,肖远龙, 童敏曼,李正杰, 阳庆元, 刘大欢,仲崇立. 中国科学:化学, 2014, 44 (6), 812.] (17) Maghsoudi, H.; Soltanieh, M.; Bozorgzadeh, H.; Mohamadalizadeh, A. Adsorption 2013, 19, 1045. doi: 10.1007/s10450-013-9528-1 (18) Hamon, L.; Frère, M.; Weireld, G. Adsorption 2008, 14, 493. doi: 10.1007/s10450-008-9113-1 (19) Accelrys, Materials studio, Version 3.0; Accelrys Software Inc: San Diego, 2003. (20) Park, K. S.; Ni, Z.; Cote, A. P.; Choi, J. Y.; Huang, R.; Uribe-Romo, F. J.; Chae, H. K.; O'Keeffe, M.; Yaghi, O. M. Proc. Natl. Acad. Sci. U. S. A. 2006, 103, 10186. doi: 10.1073/pnas.0602439103 (21) Shi, Q.; Chen, Z. F.; Song, Z. W.; Li, J. P.; Dong, J. X. Angew. Chem. 2011, 123, 698. doi: 10.1002/ange.v123.3 (22) Banerjee, R.; Phan, A.; Wang, B.; Knobler, C.; Furukawa, H.; O'Keeffe, M.; Yaghi, O. M. Science 2008, 319, 939. (23) Banerjee, R.; Furukawa, H.; Britt, D.; Knobler, C.; O'Keeffe, M.; Yaghi, O. M. J. Am. Chem. Soc. 2009, 131, 3875. doi: 10.1021/ja809459e (24) Morris, W.; Doonan, C. J.; Furukawa, H.; Banerjee, R.; Yaghi, O. M. J. Am. Chem. Soc. 2008, 130, 12626. doi: 10.1021/ja805222x (25) Cavka, J. H.; Jakobsen, S.; Olsbye, U.; Guillou, N.; Lamberti, C.; Bordiga, S.; Lillerud, K. P. J. Am. Chem. Soc. 2008, 130, 13850. doi: 10.1021/ja8057953 (26) Huang, Y.; Qin, W.; Li, Z.; Li, Y. Dalton Trans. 2012, 41, 9283. doi: 10.1039/c2dt30950e (27) Jasuja, H.; Walton, K. S. J. Phys. Chem. C 2013, 117, 7062. doi: 10.1021/jp311857e (28) Yang, Q. Y.; Wiersum, A. D.; Llewellyn, P. L.; Guillerm, V; Serre, C.; Maurin, G. Chem. Commun. 2011, 47, 9603. doi: 10.1039/c1cc13543k (29) Barthelet, K.; Marrot, J.; Riou, D.; Ferey, G. Angew. Chem. 2002, 114, 291. (30) Yang, Q. Y.; Vaesen, S.; Vishnuvarthan, M.; Ragon, F.; Serre, C.; Vimont, A.; Daturi, M.; De Weireld, G.; Maurin, G. J. Mater. Chem. 2012, 22, 10210. doi: 10.1039/c2jm15609a (31) Volkringer, C.; Loiseau, T.; Haouas, M.; Taulelle, F.; Popov, D.; Burghammer, M.; Riekel, C.; Zlotea, C.; Cuevas, F.; Latroche, M.; Phanon, D.; Knofelv, C.; Llewellyn, P. L.; Férey, G. Chem. Mater. 2009, 21, 5783. doi: 10.1021/cm9023106 (32) Guillerm, V.; Ragon, F.; Dan-Hardi, M.; Devic, T.; Vishnuvarthan, M.; Campo, B.; Vimont, A.; Clet, G.; Yang, Q.; Maurin, G.; érey, G.; Vittadini, A.; Gross, S.; Serre, C. Angew. Chem. Int. Edit. 2012, 51, 9267. doi: 10.1002/anie.201204806 (33) Comotti, A.; Bracco, S.; Sozzani, P.; Horike, S.; Matsuda, R.; Chen, J.; Takata, M.; Kubota, Y.; Kitagawa, S. J. Am. Chem. Soc. 2008, 130, 13664. doi: 10.1021/ja802589u (34) Fateeva, A.; Chater, P. A.; Ireland, C. P.; Tahir, A. A.; Khimyak, Y. Z.; Wiper, P. V.; Darwent, G. R.; Rosseinsky, M. G. Angew. Chem. 2012, 124, 7558. doi: 10.1002/ange.v124.30 (35) Reinsch, H.; van der Veen, M. A.; Gil, B.; Marszalek, B.; Verbiest, T.; de Vos, D.; Stock, N. Chem. Mater. 2013, 25, 17. doi: 10.1021/cm3025445 (36) Ahnfeldt, T.; Guillou N.; Gunzelmann D.; Margiolaki, I.; Loiseau, T.; Ferey, G.; Senker, J.; Stock, N. Angew. Chem. 2009, 121, 5265. doi: 10.1002/ange.v121:28 (37) Wißmann, G.; Schaate, A.; Lilienthal, S.; Bremer, I.; Schneider, A. M.; Behrens, P. Microporous Mesoporous Mat. 2012, 152, 64. doi: 10.1016/j.micromeso.2011.12.010 (38) Morris, W.; Volosskiy, B.; Demir, S.; Gándara, F.; McGrier, P. L.; Furukawa, H.; Cascio, D.; Stoddart, J. F.; Yaghi, O. M. Inorg. Chem. 2012, 51, 6443. (39) Biswal, B. P.; Panda, T.; Banerjee, R. Chem. Commun. 2012, 11868. (40) Yang, S.; Sun, J.; Ramirez-Cuesta, A. J.; Callear, S. K.; David, W. I. F.; Anderson, D. P.; Newby, R.; Blake, A. J.; Parker, J. E.; Tang, C. C.; Schröder, M. Nat. Chem. 2012, 4, 887. doi: 10.1038/nchem.1457 (41) Weston, M. H.; Delaquil, A. A.; Sarjeant, A. A.; Farha, O. K.; Hupp, J. T.; Nguyen, S. T. Cryst. Growth Des. 2013, 13, 2938. doi: 10.1021/cg400342m (42) Lin, X.; Blake, A. J.; Wilson, C.; Sun, X. Z.; Champness, N. R.; George, M. W.; Hubberstey, P.; Mokaya, R.; Schröder, M. J. Am. Chem. Soc. 2006, 128, 10745. doi: 10.1021/ja060946u (43) Meek, S. T.; Greathouse, J. A.; Allendorf, M. D. Adv. Mater. 2011, 23, 249. doi: 10.1002/adma.201002854 (44) Krishna, R.; van Baten, J. M. Phys. Chem. Chem. Phys. 2011, 13, 10593. doi: 10.1039/c1cp20282k (45) Li, J.; Ma, Y.; McCarthy, M. C.; Sculley, J.; Yu, J.; Jeong, H.; Balbuena, P. B.; Zhou, H. Coord. Chem. Rev. 2011, 255, 1791. doi: 10.1016/j.ccr.2011.02.012 (46) Wilmer, C. E.; Leaf, M.; Lee, C. Y.; Farha, O. K.; Hauser, B. G.; Hupp, J. T.; Snurr, R. Q. Nature Chemistry 2011, 4, 83. (47) Yang, Q. Y.; Liu, D. H.; Zhong, C. L.; Li, J. R. Chem. Rev. 2013, 113, 8261. (48) Keskin, S. J. Phys. Chem. C 2011, 115, 800. doi: 10.1021/jp109743e (49) Krishna, R.; van Baten, J. M. Langmuir 2010, 26, 10854. doi: 10.1021/la100737c (50) Lin, L.; Berger, A. H.; Martin, R. L.; Kim, J.; Swisher, J. A.; Jariwala, K.; Rycroft, C. H.; Bhown, A. S.; Deem, M. W.; Haranczyk, M.; Smit, B. Nature Materials 2012, 11, 633. doi: 10.1038/nmat3336 (51) Xu, Q.; Zhong, C. L. J. Phys. Chem. C 2010, 114, 5035. (52) Zheng, C. C.; Zhong, C. J. Phys. Chem. C 2010, 114, 9945. doi: 10.1021/jp102409a (53) Xiao, Y. L.; Yang, Q. Y.; Liu, D. H.; Zhong, C. L. CrystEngComm 2013, 15, 9588. doi: 10.1039/c3ce41081a (54) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 03, Revision D.01; Gaussian Inc.: Wallingford, CT, 2004. (55) Martin, M. G.; Siepmann, J. I. J. Phys. Chem. B 1998, 102, 2569. doi: 10.1021/jp972543+ (56) Kamath, G.; Lubna, N.; Potoff, J. J. J. Phys. Chem. 2005, 123, 124505. doi: 10.1063/1.2049278 (57) Mayo, S. L.; Olafson, B. D.; Goddard, W. A., II, J. Phys. Chem. 1990, 94, 8897. doi: 10.1021/j100389a010 (58) Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024. doi: 10.1021/ja00051a040 (59) Babarao, R.; Dai, S.; Jiang, D. J. Phys. Chem. C 2011, 115, 8126. (60) Krishna, R.; van Baten, J. M. Langmuir 2010, 26, 2975. doi: 10.1021/la9041875 (61) Hamon, L.; Serre, C.; Devic, T.; Loiseau, T.; Millange, F.; Férey, G.; Weireld, G. D. J. Am. Chem. Soc. 2009, 131, 8775. doi: 10.1021/ja901587t (62) Meng, Z. S.; Lu, R. F.; Rao, D. W.; Kan, E. J.; Xiao, C. Y.; Deng, K. M. Int. J. Hydrog. Energy 2013, 38, 9811. doi: 10.1016/j.ijhydene.2013.05.140 (63) Nilton, R., Jr.; Herve, J.; Aziz, G.; Fabrice, S.; Guillaume, M.; Sandrine, B.; Philip, L. L.; Thomas, D.; Christian, S.; Gerard, F. Angew. Chem. Int. Edit. 2008, 47, 6611 doi: 10.1002/anie.v47:35 (64) Zhang, W. J.; Huang, H. L.; Zhong, C. L.; Liu, D. H. Phys. Chem. Chem. Phys. 2012, 14, 2317. doi: 10.1039/c2cp23839j (65) Wang, S. Y.; Yang, Q. Y.; Zhong, C. L. Sep. Purif. Technol. 2008, 60, 30. doi: 10.1016/j.seppur.2007.07.050 (66) Wu, D.; Wang, C. C. AIChE 2011, 58, 2078. |
| [1] | Zhuo Wang, Xue Bai, Kexin Zhang, Hongzhi Wang, Jiabao Dong, Yuan Gao, Bin Zhao. MOF-Templated Synthesis of Nitrogen-Doped Carbon for Enhanced Electrochemical Sodium Ion Storage and Removal [J]. Acta Phys. -Chim. Sin., 2025, 41(3): 100026-. |
| [2] | Yang Meiqing, Lu Wang, Haozi Lu, Yaocheng Yang, Song Liu. Recent Advances of Functional Nanomaterials for Screen-Printed Photoelectrochemical Biosensors [J]. Acta Phys. -Chim. Sin., 2025, 41(2): 100018-. |
| [3] | Pengcheng Yan, Peng Wang, Jing Huang, Zhao Mo, Li Xu, Yun Chen, Yu Zhang, Zhichong Qi, Hui Xu, Henan Li. Engineering Multiple Optimization Strategy on Bismuth Oxyhalide Photoactive Materials for Efficient Photoelectrochemical Applications [J]. Acta Phys. -Chim. Sin., 2025, 41(2): 100014-. |
| [4] | Yanyan Zhao, Zhen Wu, Yong Zhang, Bicheng Zhu, Jianjun Zhang. Enhancing photocatalytic H2O2 production via dual optimization of charge separation and O2 adsorption in Au-decorated S-vacancy-rich CdIn2S4 [J]. Acta Phys. -Chim. Sin., 2025, 41(11): 100142-. |
| [5] | Xinyu Xu, Jiale Lu, Bo Su, Jiayi Chen, Xiong Chen, Sibo Wang. Steering charge dynamics and surface reactivity for photocatalytic selective methane oxidation to ethane over Au/Ti-CeO2 [J]. Acta Phys. -Chim. Sin., 2025, 41(11): 100153-. |
| [6] | Yue Zhang, Bao Li, Lixin Wu. GO-Assisted Supramolecular Framework Membrane for High-Performance Separation of Nanosized Oil-in-Water Emulsions [J]. Acta Phys. -Chim. Sin., 2024, 40(5): 2305038-. |
| [7] | Hui-Ying Chen, Hao-Lin Zhu, Pei-Qin Liao, Xiao-Ming Chen. Integration of Ru(Ⅱ)-Bipyridyl and Zinc(Ⅱ)-Porphyrin Moieties in a Metal-Organic Framework for Efficient Overall CO2 Photoreduction [J]. Acta Phys. -Chim. Sin., 2024, 40(4): 2306046-. |
| [8] | Bizhu Shao, Huijun Dong, Yunnan Gong, Jianhua Mei, Fengshi Cai, Jinbiao Liu, Dichang Zhong, Tongbu Lu. Metal-Organic Framework-Derived Nickel Nanoparticles for Efficient CO2 Electroreduction in Wide Potential Windows [J]. Acta Phys. -Chim. Sin., 2024, 40(4): 2305026-. |
| [9] | Yinjie Xu, Suiqin Li, Lihao Liu, Jiahui He, Kai Li, Mengxin Wang, Shuying Zhao, Chun Li, Zhengbin Zhang, Xing Zhong, Jianguo Wang. Enhanced Electrocatalytic Oxidation of Sterols using the Synergistic Effect of NiFe-MOF and Aminoxyl Radicals [J]. Acta Phys. -Chim. Sin., 2024, 40(3): 2305012-. |
| [10] | Yuanyin Cui, Jinfeng Zhang, Hailiang Chu, Lixian Sun, Kai Dai. Rational Design of Bismuth Based Photocatalysts for Solar Energy Conversion [J]. Acta Phys. -Chim. Sin., 2024, 40(12): 2405016-. |
| [11] | Jingzhao Cheng, Shiyu Gao, Bei Cheng, Kai Yang, Wang Wang, Shaowen Cao. Construction of 4-Amino-1H-imidazole-5-carbonitrile Modified Carbon Nitride-Based Donor-Acceptor Photocatalyst for Efficient Photocatalytic Hydrogen Evolution [J]. Acta Phys. -Chim. Sin., 2024, 40(11): 2406026-. |
| [12] | Weikaixin Kong, Jingjing Lian, Chao Peng, Jie Zhu, Yulin Zheng, Weiran Huang, Bowen Zhang, Guifang Duan, Lin Ma, Xiaodong Peng, Weining Ma, Sujie Zhu, Zhuo Huang. Identification of Novel GABAA Receptor Positive Allosteric Modulators with Novel Scaffolds via Multistep Virtual Screening [J]. Acta Phys. -Chim. Sin., 2024, 40(1): 2302044-. |
| [13] | Zhongliao Wang, Jing Wang, Jinfeng Zhang, Kai Dai. Overall Utilization of Photoexcited Charges for Simultaneous Photocatalytic Redox Reactions [J]. Acta Phys. -Chim. Sin., 2023, 39(6): 2209037-. |
| [14] | Jingchao Xiang, Jingjun Li, Xue Yang, Shuiying Gao, Rong Cao. Cationic Ni-MOF-Assembled CdS/PFC-8 Catalyst for Photocatalytic Hydrogen Production with Selective Benzyl Alcohol Oxidation under Visible Light [J]. Acta Phys. -Chim. Sin., 2023, 39(4): 2205039-0. |
| [15] | Cheng Hu, Hongwei Huang. Advances in Piezoelectric Polarization Enhanced Photocatalytic Energy Conversion [J]. Acta Phys. -Chim. Sin., 2023, 39(11): 2212048-. |
|
||