ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 0,Vol.>> Issue()>> 0-0     doi: 10.3866/PKU.WHXB201707171         中文摘要
Accepted manuscript
Toward Understanding the Nature of the Active Sites and Structure-Activity Relationships of Heterogeneous Catalysts by Model Catalysis Studies
CHEN Mingshu
State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China
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Understanding the nature of the active sites and the relationship between the catalyst structure and its performance are fundamental aspects of heterogeneous catalysis. With the development of modern surface science techniques, atomically resolved surface structures of heterogeneous catalysts and their properties can be studied with ease. Combined with an in situ high pressure cell, model catalysis studies can provide convincing information about the relationship between the catalyst structure and its performance. In this mini-review, several case studies of model catalysts have been summarized, including those of the active surfaces for CO and alkane oxidation using the Pt group metals as catalysts, the active site of gold nanoparticles for CO oxidation, synergistic effects between VOx and Pt for propane oxidation, promotional effects of Au in Pd-Au catalysts for vinyl acetate synthesis, structure-sensitivity of n-heptane dehydrocyclization on model oxide-supported Pt, as well as several significant improvements of the model catalysis techniques.

Keywords: Model catalysis study   Structure-activity   CO oxidation   Alkanes oxidation   In situ spectroscopy  
Received: 2017-06-17 Accepted: 2017-07-05 Publication Date (Web): 2017-07-17
Corresponding Authors: CHEN Mingshu Email:

Fund: The project was supported by the National Basic Research Program of China (973 program:2013CB933102) and National Natural Science Foundation of China (21273178,21573180,91545204).

Cite this article: CHEN Mingshu. Toward Understanding the Nature of the Active Sites and Structure-Activity Relationships of Heterogeneous Catalysts by Model Catalysis Studies[J]. Acta Phys. -Chim. Sin., 0, (): 0-0.    doi: 10.3866/PKU.WHXB201707171

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21. SUN Yi-Fei, LI Guang-Chao, PAN Xin-Di, HUANG Chuan-Jing, WENG Wei-Zheng, WAN Hui-Lin.Oxidative Dehydrogenation of Propane to Propylene over Mesoporous Alumina Supported Ni-Co Oxide Catalysts[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2135-2140
22. WANG Fang, WANG Cai-Hong, LI Da-Zhi.Novel Method of Controlling Formation of Hot-Spot over Gold Catalysts for CO Oxidation[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1455-1460
23. YE Qing, HUO Fei-Fei, YAN Li-Na, WANG Juan, CHENG Shui-Yuan, KANG Tian-Fang.Highly Active Au/α-MnO2 Catalysts for the Low-Temperature Oxidation of Carbon Monoxide and Benzene[J]. Acta Phys. -Chim. Sin., 2011,27(12): 2872-2880
24. YANG Zhi-Qiang, MAO Dong-Sen, WU Ren-Chun, YU Jun, WANG Qian.Preparation of CuO-Ce0.6Zr0.4O2 by Microwave Heating Decomposition and Its Catalytic Property for CO Oxidation[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1163-1168
25. HU Jian-Ping, WANG Jun, TANG Dian-Yong, FU Qin-Chao, ZHANG Yuan-Qin.Reaction Mechanisms of CO Oxidation Catalyzed by Binary Copper Group Cluster Anions[J]. Acta Phys. -Chim. Sin., 2011,27(02): 329-336
26. TAO Wan-Jun, LI Chen-Wen, YIN Zong-Ning.Design of Self-Emulsifying System Based on QSAR[J]. Acta Phys. -Chim. Sin., 2011,27(01): 71-77
27. YANG Zhi-Qiang, MAO Dong-Sen, GUO Qiang-Sheng, GU Lei.Effect of Preparation Method on the Activity of CuO/CeO2-ZrO2 Catalysts for Low Temperature CO Oxidation[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3278-3284
28. LIU Yu-Liang, YOU Cui-Rong, LI Yang, HE Tao, ZHANG Xiang-Qin, SUO Zhang-Huai.Preparation of Au@TiO2 Catalyst Using Escherichia Coil as the Template and Its Oxidation Reaction Activity toward CO[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2455-2460
29. DUAN Hong-Xia, WANG Rui-Gang, ZHANG Jian-Jun, DONG Yan-Hong, LIANG Xiao-Mei, WU Jing-Ping, WANG Dao-Quan.QSAR of Macrolactone Derivatives with Herbicidal Activity[J]. Acta Phys. -Chim. Sin., 2010,26(04): 1065-1074
30. ZHANG Sheng-Hong, LIU Hai-Chao.Relationship between the Structures of Metal Oxide Catalysts and Their Properties in Selective Oxidation of Light Alkanes[J]. Acta Phys. -Chim. Sin., 2010,26(04): 895-907
31. HU Song-Qing, HU Jian-Chun, SHI Xin, ZHANG Jun, GUO Wen-Yue.QSAR and Molecular Design of Imidazoline Derivatives as Corrosion Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2524-2530
32. CHEN Yuan, YUAN Zhe-Ming, ZHOU Wei, XIONG Xing-Yao.A Novel QSAR Model Based on Geostatistics and Support Vector Regression[J]. Acta Phys. -Chim. Sin., 2009,25(08): 1587-1592
33. WEI Zhuo, ZHANG Huai, CUI Wei, JI Ming-Juan.Molecular Docking and 3D-QSAR on Maleimide Derivatives as Glycogen Synthase Kinase-3β Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(05): 890-896
34. MEI Hu, LIU Li, YANG Li, LI Jian, YAN Ning, WANG Qin.Prediction of Antitumor Activities of Indolo[1,2-b]Quinazoline Derivatives Using Electrotopological State Indices for AtomTypes[J]. Acta Phys. -Chim. Sin., 2009,25(04): 747-751
35. XIAO Xiao-Yan, LU Ji-Qing, SU Xiao-Wen, GUO Ming, LUO Meng-Fei.PdO-CeO2 Composite Catalysts for Low Temperature CO Oxidation[J]. Acta Phys. -Chim. Sin., 2009,25(03): 561-566
36. JIANG Yu-Ren; QIN Wei.3D-QSAR Analysis on Benzoxazinone Derivatives[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1859-1863
37. FENG Chang-Jun; MU Lai-Long; YNAG Wei-Hua; CAI Ke-Ying.A Mathematical Model between Bioconcentration Factors and Topological Indices of Organic Pollutants[J]. Acta Phys. -Chim. Sin., 2008,24(06): 1053-1057
38. WEN Li; LIN Zhong-Yu; ZHOU Jian-Zhang; GU Ping-Ying; FU Jin-Kun; LIN Zhong-Hua.Au/γ-Al2O3 Catalyst Prepared from Octanethiolate Monolayer Protected Au Nanoparticles for CO Oxidation[J]. Acta Phys. -Chim. Sin., 2008,24(04): 581-586
39. ZHAN Ying-Ying; CAI Guo-Hui; ZHENG Yong; SHEN Xiao-Nv; ZHENG Ying; WEI Ke-Mei.Synthesis of High Surface Area Silicon Carbide and Its Application in CO Oxidation Reaction[J]. Acta Phys. -Chim. Sin., 2008,24(01): 171-175
40. SONG Zhe;LIU Tao;LIU Wei;ZHU Ming-Hua;WANG Xiao-Gang .The QSAR Model Study of Interaction Between Peptides and MHC molecules[J]. Acta Phys. -Chim. Sin., 2007,23(02): 198-205
41. TONG Jian-Bo;ZHANG Sheng-Wan.A New 3D-Descriptor of Amino Acids and Its Application in Quantitative Structure Activity Relationship of Peptide Drugs[J]. Acta Phys. -Chim. Sin., 2007,23(01): 37-43
42. TONG Jian-Bo;ZHOU Peng;ZHANG Sheng-Wan;LIANG Gui-Zhao;TIAN Fei-Fei;LI Mei-Ping;LI Sheng-Shi.QSAR Studies of Anti-HIV Drug HEPT Using 3D-HoVAIF[J]. Acta Phys. -Chim. Sin., 2006,22(06): 721-725
43. CHEN Jin-Can;LI Jun;WU Wen-Juan;ZHENG Kang-Cheng.Structures and Anticancer Activities of a Series of Isomeric Complexes Ru(azpy))2Cl)2[J]. Acta Phys. -Chim. Sin., 2006,22(04): 391-396
44. ZHOU Yuan;MEI Hu;LIANG Gui-Zhao;LI Zhi-Liang.Physicochemical Parameters of Substituents and Its Application in Quantitative Structure Activity Relationship for Drugs[J]. Acta Phys. -Chim. Sin., 2006,22(04): 486-491
45. LIANG Gui-Zhao; MEI Hu; ZHOU Peng; ZHOU Yuan; LI Zhi-Liang.Study on Quantitative Structure-Activity Relationship by 3D Holographic Vector of Atomic Interaction Field[J]. Acta Phys. -Chim. Sin., 2006,22(03): 388-390
46. QIAO Ying-xin; ZHOU Jia-ju.A 3D-QSAR Study with Energy of Molecular Orbitals on N-Aminoidazoles[J]. Acta Phys. -Chim. Sin., 2006,22(02): 209-214
47. ZHU Jun; NIU Yan; LÜ Wen; LEI Xiao-ping.Studies on Three-dimensional QSAR of Muscarinic Receptor Agonists[J]. Acta Phys. -Chim. Sin., 2005,21(11): 1259-1263
48. SHEN Bin; LU Zhong-hua; CHI Xue-bin; LÜ Hai-feng; REN Tian-rui.Research on Pseudoreceptor Models for the Inhibitors at GABA Receptors via Flexible Atom Receptor Model[J]. Acta Phys. -Chim. Sin., 2005,21(07): 800-803
49. HU Ya-Lan; HUANG Feng; JIANG Hui; FAN Chong-Xu; CHEN Chang-Ying; CHEN Ji-Sheng.Structure-Activity Relationship and Molecular Design ofα-conotoxins[J]. Acta Phys. -Chim. Sin., 2005,21(05): 474-478
50. HUANG Qin; HOU Ting -Jun; XU Xiao-Jie.The Prediction of Caco-2 Permeation Based on Genetic Algorithm[J]. Acta Phys. -Chim. Sin., 2005,21(04): 372-377
51. TIAN Na;CHEN Wei;SUN Shi-Gang.Spectroscopic Characterization and Electrocatalytic Properties of Core-Shell Au-Pt Nanoparticles[J]. Acta Phys. -Chim. Sin., 2005,21(01): 74-78
52. WU Wen-Juan;LAI Rong;ZHENG Kang-Cheng;YUN Feng-Cun.Quantitative Structure-Activity Relationship of Indolo[1,2-b]quinazoline Derivatives with Antitumor Activity[J]. Acta Phys. -Chim. Sin., 2005,21(01): 28-32
53. Mei Hu;Zhou Yuan;Sun Li-Li;Li Zhi-Liang.A New Descriptor of Amino Acids and Its Application in Peptide QSAR[J]. Acta Phys. -Chim. Sin., 2004,20(08): 821-825
54. Wang Bao-Lei;Ma Ning;Wang Jian-Guo;Ma Yi;Li Zheng-Ming;Li Yong-Hong.3D-QSAR Analysis of New Sulfonylureas Related to Their Herbicidal Activity[J]. Acta Phys. -Chim. Sin., 2004,20(06): 577-581
55. Wang Shu-Rong;Wu Shi-Hua;Shi Juan;Zheng Xiu-Cheng;Huang Wei-Ping.Preparation and Catalytic Activity of Au/SnO2 for Low-temperature CO Oxidation[J]. Acta Phys. -Chim. Sin., 2004,20(04): 428-431
56. Ding Jun-Jie;Ding Xiao-Qin;Zhao Li-Feng;Chen Ji-Sheng.Three Dimensional Quantitative Structure-activity Relationship of Dihydropyridine Derivatives[J]. Acta Phys. -Chim. Sin., 2003,19(12): 1108-1113
57. Pan Yong-Mei;Ji Ming-Juan.Applications of Genetic Algorithms on 2D-QSAR Analysis of Benzofuran and Benzothiophene Biphenyls as PTP1B Inhibitors[J]. Acta Phys. -Chim. Sin., 2003,19(08): 695-700
58. Zhang Hua-Bei;Li Bo;Dai Mei.QSAR of [99Tcm(NO)Cl(PL)2] Complexes[J]. Acta Phys. -Chim. Sin., 2003,19(05): 460-463
59. Zhang Min;Jin Zhen-Sheng;Wang Shou-Bin;Zhang Shun-Li;Zhang Zhi-Jun.The Photocatalytic Enhancement Effect of CO on Pd/TiO2[J]. Acta Phys. -Chim. Sin., 2003,19(02): 100-104
60. Peng Tao;Pei Jian-Feng;Zhou Jia-Ju.Three-dimensional Quantitative Structure-Activity Relationship Study of Tyrosine Kinase Inhibitors[J]. Acta Phys. -Chim. Sin., 2003,19(02): 163-166
61. Zhu Li-Li;Xu Xiao-Jie.3D-QSAR Analyses of Melatonin Antagonists[J]. Acta Phys. -Chim. Sin., 2002,18(12): 1087-1092
62. Zou Xia-Juan;Lai Lu-Hua;Jin Gui-Yu;Huang Gui-Qin.Studies on the 3D-QSAR of Novel 1-aryl-1,4-dihydro-3-acylhydrazinocarbonyl-6-methyl- 4-pyridazinones[J]. Acta Phys. -Chim. Sin., 2002,18(06): 513-516
63. Huang Jin-Ling;Huang Jian-Dong;Liu Er-Sheng;Chen Nai-Sheng.Some Relationships between Structures and Photodynamic Anti-cancer Activities of Phthalocyanines[J]. Acta Phys. -Chim. Sin., 2001,17(07): 662-671
64. Chen Chang-Ying, Ding Xiao-Qin, Feng Shan.Studies on Electronic Structure and Structure-Activity Relationship of Ciguatoxin(CTX)[J]. Acta Phys. -Chim. Sin., 2000,16(04): 307-311
65. Hou Ting-Jun, Wu Zeng-Ru, Liao Ning, Li Zheng, Luo Hong-Peng, Hong Jia-Quan, Xu Xiao-Jie.Pharmacophore Model and 3D-QSAR Study of Two Kinds of HCVNS3 Serine Protease Inhibitors[J]. Acta Phys. -Chim. Sin., 2000,16(03): 196-201
66. Zeng Jian-Qing, Zhang Jing-Cheng, Zhong Bing.Monte Carlo Simulation of CO Oxidation Reaction on Fractal Surface[J]. Acta Phys. -Chim. Sin., 1999,15(06): 555-559
67. Yang Guang-Fu, Liu Hua-Yin, Yang Xiu-Feng, Yang Hua-Zheng.CoMFA Studies on Herbicidal 1,2,4-Triazolo[1,5-a]pyrimidine-2-Sulfonanilides[J]. Acta Phys. -Chim. Sin., 1999,15(02): 190-192
68. Liu Ying-Jun, Zhang Ji-Jun, Li Neng, Lin Bing-Xiong.The Effect of CO2 on Catalytic Activity of Cu-Ce-O Complex Oxides for CO Oxidation[J]. Acta Phys. -Chim. Sin., 1999,15(02): 97-100
69. Zhang Ji-Jun, Liu Ying-Jun, Li Neng, Lin Bing-Xiong.Synergistic Effect between CuO and CeO2 for CO Oxidation[J]. Acta Phys. -Chim. Sin., 1999,15(01): 15-21
70. Wang Ren-Xiao, Liu Liang, Lai Lu-Hua, Tang You-Qi.Structure-Affinity Relationship of Thrombin inhibitors[J]. Acta Phys. -Chim. Sin., 1998,14(10): 887-892
71. Wang Ren-Xiao, Feng Ya-Bin, Lai Lu-Hua, Tang You-Qi.Structure-Affinity Relationship of lndole-Based for Phospholipase A2[J]. Acta Phys. -Chim. Sin., 1998,14(10): 893-897
72. Fu Jin-Kun, Liu Yue-Ying, Hu Rong-Zong, Zeng Jin-Long, Xu Pian-Pian, Lin Zhong-Yu, Yao Bing-Xin, Weng Cheng-Zhou.Preparation of Highly Dispersive Supported Gold Catalyst by Microbial Reduction Method[J]. Acta Phys. -Chim. Sin., 1998,14(09): 769-771
73. Wang Ren-Xiao, Li Wei-Zhong, Lai Lu-Hua, Tang You-Qi.Estimating Binding Affinities for Enzyme-Ligand Complexes[J]. Acta Phys. -Chim. Sin., 1998,14(09): 826-832
74. Huang Zhong-Ping, Pan Jin-Hong, Cai Guo-Qiang, Yu Qing-Sen, Lin Rui-Sen.Study on the Structure-Photosensitivity Relationship of Bis(4-dimethylaminophenyl)squaraine Derivatives[J]. Acta Phys. -Chim. Sin., 1998,14(06): 557-561
75. Wang Jin-Ling, Sun Ming, Su Hua-Qing, Miao Fang-Ming.3D-Quantitative Structure-Activity Relationship Studies of Imidazole-1-carboxylates[J]. Acta Phys. -Chim. Sin., 1998,14(05): 444-447
76. Ma Zhi, Qin Yong-Ning, Qi Xiao-Zhou, Liang Zhen-Cheng, He Fei.Studies on Prepartion and CO Oxidation Activity of LaSrBO4 Compound[J]. Acta Phys. -Chim. Sin., 1998,14(05): 453-457
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82. Li Xu-Yuan,Zhang Zi-Ping,Ma Jian-Tai,Zhu Zong-Zhen,Meng Yi-Min.The Catalytic Activity for CO Oxidation and Characterization of Perovskite-type Oxides Catalysts La1+X/2Sr1-x/2Co1-xCuxO3[J]. Acta Phys. -Chim. Sin., 1996,12(06): 502-507
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84. ZHOU Ren-Xian, WEI Jian-Gen, ZHENG Xiao-Ming, WU Hong-Li, LV Guang-Lie.Study on Phase Structure, Pore Structure and catalytic Property of Out-layer ZrO2 on Alumina Base[J]. Acta Phys. -Chim. Sin., 1995,11(12): 1097-1100
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