燃烧动力学数据库检索 燃烧反应机理下载 反应机理在线生成和简化
杨华清教授

理学博士,四川大学化工学院教授 研究领域:碳氢燃料的催化燃烧反应动力学机理

个人简介:
理学博士,教授,博士生指导教师

教育经历:
1998/9 - 2002/6,四川大学,物理化学,博士
1992/6 - 1995/6,四川大学,物理化学,硕士
1988/9 - 1992/6,四川大学,化学,学士

工作经历:
2012/7 - 至今,四川大学,化学工程学院,教授
2008/7 - 至今,四川大学,化学工程学院,博士生导师
2002/7 - 2012/6,四川大学,化学工程学院,副教授
1997/7 - 2002/6,四川大学,化学工程学院,讲师


联系方式:
Email: huaqingyang@scu.edu.cn


主要研究方向:应用化学计算化学
1.  生物质转化的催化反应机理;
2.  CH4、CO2、NO、CO等小分子的催化反应机理;
3.  碳氢燃料的催化燃烧反应动力学机理;
4.  量子点前驱体的形成机理。


主要研究项目:
1. “Al基催化剂作用下葡萄糖转化为呋喃类化合物反应机理的理论研究”, 国家自然科学基金(面上项目),No: 21573154,2016.01-2019.12,经费(75.82万元),负责人。
2.  “杂多酸催化剂作用下单糖转化为呋喃类化合物的机理研究”,四川省科技厅应用基础研究,No: 2014JY0218,2014.07-2016.06,经费(10.0万元),负责人。
3. “Rh和Pt团簇催化净化汽车尾气反应机理的理论研究”,国家自然科学基金(主任基金),No: 21343001,2013.01-2013.12,经费(10.0万元),负责人。
4. “基于生物质的糖类催化转化为呋喃类化合物的机理研究”,四川省科技厅应用基础研究,No: 2011JY0024,2011.01-2012.12,经费(5.0万元),负责人。
5. “模拟甲烷单加氧酶羟化甲烷及其衍生物的理论研究”,国家自然科学基金(青年科学基金),No: 20503017 ,2006.01-2008.12, 经费(26.0万元),负责人。

 
发表论文:

 
1. Bo Xiang, Yue Wang, Ting Qi, Hua-Qing Yang*, Chang-Wei Hu
Promotion Catalytic Role of Ethanol on Brønsted Acid for the Sequential Dehydration-Etherification of Fructose to 5-Ethoxymethylfurfural
J. Catal., 2017, DOI: 10.1016/j.jcat.2017.06.031. (C, 2016-IF=6.844)

2. Yue Wang, Bo Xiang, Hua-Qing Yang*, Chang-Wei Hu
Density Functional Theory Study on Nucleation and Growth of Ptn Clusters on γ-Al2O3(001) Surface
ACS Omega, 2017, DOI: 10.1021/acsomega.7b00342.

3. Li-Ke Ren, Liang-Fang Zhu, Ting Qi, Jin-Qiang Tang, Hua-Qing Yang*, Chang-Wei Hu*
Performance of Dimethylsulfoxide and Brønsted Acid Catalysts in Fructose Conversion to 5-Hydroxymethylfurfural
ACS Catal., 2017, 7, 2199-2212. (B, 2016-IF=10.614)

4. Kui Yu*, Xiangyang Liu, Ting Qi, Huaqing Yang*, Dennis M. Whitfield, Queena, Y. Chen, Erik J. C. Huisman, & Changwei Hu
General low-temperature reaction pathway from precursors to monomers before nucleation of compound semiconductor nanocrystals
Nat. Commun., 2016, 7, DOI: 10.1038/ncomms12223. (A, 2016-IF=12.124)
5. Hui Xin, Kai Guo, Dan Li*, Huaqing Yang*, Changwei Hu
Production of High-grade Diesel from Palmitic Acid over Activated Carbon-supported Nickel Phosphide Catalysts
Appl. Catal. B-Environ., 2016, 187, 375-385. (B, 2016-IF=9.446)
6. Li-Ke Ren; Hua-Qing Yang*; Chang-Wei Hu*
“Theoretical Study on the Catalytic Oxidation Mechanism of 5-Hydroxymethylfurfural to 2, 5-Diformylfuran by PMo-Containing Keggin Heteropolyacid”
Catal. Sci. & Technol., 2016, 6, 3776-3787. (C, 2016-IF=5.773)
7. Ting Qi, Hua-Qing Yang*, Dennis M. Whitfield, Kui Yu*, Chang-Wei Hu
Insights into the Mechanistic Role of Diphenylphosphine Selenide, Diphenylphosphine, and Primary Amines in the Formation of CdSe Monomers
J. Phys. Chem. A, 2016, 120, 918-931. (C, 2016-IF=2.847)
8. Ben-Fang Su; Hong-Quan Fu; Hua-Qing Yang*; Chang-Wei Hu
“Catalytic Reduction Mechanism of NO by CO on Rh4+ Cluster: A Density Functional Theory Study”
Catal. Sci. & Technol., 2015, 5, 3203–3215. (C, 2016-IF=5.773)
9. Shu Chen; Hua-Qing Yang*; Chang-Wei Hu*
“Theoretical Study on the Reaction Mechanisms of the Aldol-condensation of 5-hydroxymethylfurfural with Acetone Catalyzed by MgO and MgO+
Catal. Today, 2015, 245, 100–107. (C, 2016-IF=4.636)
10. Hong-Quan Fu; Ben-Fang Su; Hua-Qing Yang*; Chang-Wei Hu
“Theoretical Insight into C-H and C-C Scission Mechanism of Ethane on Tetrahedral Pt4 Subnanocluster”
RSC Adv., 2015, 5, 40978–40988. (C, 2016-IF=3.108)
11.  Hua-Qing Yang; Hong-Quan Fu; Ben-Fang Su; Bo Xiang; Qian-Qian Xu; Chang-Wei Hu*
“Theoretical Study on the Catalytic Reduction Mechanism of NO by CO on Tetrahedral Rh4 Subnanocluster”
J. Phys. Chem. A, 2015, 119, 11548−11564. (C, 2016-IF=2.847)
12. Kui Yu*; Xiangyang Liu; Queena Y. Chen; Huaqing Yang*; Mingli Yang; Xinqin Wang; Xin Wang;   Hong Cao; Dennis M. Whitfield; Changwei Hu; Ye Tao
“Mechanistic Study of the Role of Primary Amines in Precursor Conversions to Semiconductor Nanocrystals at Low Temperature”
Angew. Chem. Int. Ed., 2014, 53, 6898–6904. (B, 2016-IF=11.994)
13. Meng-Fu He; Hong-Quan Fu; Ben-Fang Su; Hua-Qing Yang*; Jin-Qiang Tang; Chang-Wei Hu*
“Theoretical Insight into the Coordination of Cyclic β-D-Glucose to [Al(OH)(aq)]2+ and [Al(OH)2(aq)]1+ Ions”
J. Phys. Chem. B, 2014, 118, 13890−13902. (C, 2016-IF=3.177)
14. Ting-Yong Ju; Hua-Qing Yang*; Fang-Ming Li; Xiang-Yuan Li ; Chang-Wei Hu*
“Activation of Propane C-H and C-C Bonds by a Diplatinum Cluster: Potential Energy Surfaces and Reaction Mechanisms”
Struct. Chem., 2014, 25, 471−481. (D级, 2016-IF=1.582)
15. Ting-Yong Ju; Hua-Qing Yang*; Fang-Ming Li; Xiang-Yuan Li; Chang-Wei Hu*
“Reaction Mechanism on the Activation of Ethane C-H and C-C Bonds by a Diplatinum Cluster”
Theor. Chem. Acc., 2013, 132(9), 1387−1400. (D级, 2016-IF=1.890)
16. Qianqian Xu; Huaqing Yang*; Chao Gao; Changwei Hu*
“Theoretical Study on the Reaction Mechanism of NO and CO Catalyzed by Rh Atom”
Struct. Chem., 2013, 24, 1423. (D级, 2016-IF=1.582)
17. Caiqin Li; Huaqing Yang*; Jian Xu; Changwei Hu
“Hydroxylation Mechanism of Methane and its Derivatives over Designed Methane Monooxygenase Model with Peroxo Dizinc Core”
Org. Biomol. Chem., 2012, 10, 3924-3931. (D级, 2016-IF=3.564)
18. Fangming Li; Huaqing Yang*; Tingyong Ju; Xiangyuan Li; Changwei Hu
“Activation of Propane C-H and C-C Bonds by Gas-Phase Pt Atom: A Theoretical Study”
Int. J. Mol. Sci., 2012, 13, 92789297. (D级, 2016-IF=3.226)
19. Song Qin; Huaqing Yang*; Chao Gao; Jian Xu; Changwei Hu*
“Methane Dehydrogenation on Monomeric Rh Center Located on (100)γ-alumina — A Theoretical Study”
Surf. Sci., 2012, 606, 18991905. (D级, 2016-IF=2.062)
20. Fangming Li; Huaqing Yang*; Tingyong Ju; Xiangyuan Li; Changwei Hu
“Activation of C–H and C–C Bonds of Ethane by Gas-phase Pt atom: Potential Energy Surface and Reaction Mechanism”
Comput. Theor. Chem., 2012, 994, 112120. (E级, 2016-IF=1.549)
21. Liang Dong; Jun Wen; Song Qin; Na Yang; Huaqing Yang; Zhishan Su; Xiaoqi Yu; Changwei Hu*
“Iron-Catalyzed Direct Suzuki−Miyaura Reaction: Theoretical and Experimental Studies on the Mechanism and the Regioselectivity”
ACS Catal., 2012, 2, 1829−1837. (B级, 2016-IF=10.614)
22. Liang Dong; Song Qin; Huaqing Yang; Zhishan Su; Changwei Hu*
“Theoretical Investigation on Copper Hydrides Catalyzed Hydrosilylation Reaction of 3-methylcyclohex-2-enone: Mechanism and Ligands’ Effect”
Catal. Sci. Technol., 2012, 2, 564–569. (C, 2016-IF=5.773)
23. Huaqing Yang; Changwei Hu*; Chao Gao; Mengyao Yang; Fangming Li; Caiqin Li; Xiangyuan Li
“Theoretical Study on the Gas-Phase Reaction Mechanism Between Palladium Monoxide and Methane”
J. Comput. Chem., 2011, 32, 34403455. (C, 2016-IF=3.229)
24. Mengyao Yang; Huaqing Yang*; Chao Gao; Song Qin; Changwei Hu*
“Theoretical Study on the Gas-phase Reaction Mechanism Between Rhodium Monoxide Cation and Methane”
Struct. Chem., 2011, 22, 983997. (D级, 2016-IF=1.582)
25. Weiyi Li; Song Qin; Zhishan Su; Huaqing Yang; Changwei Hu*
“Theoretical Study on the Mechanism of Al(salalen)-Catalyzed Hydrophosphonylation of Aldehydes”
Organometallics, 2011, 30, 2095–2104. (C级, 2016-IF=3.862)
26. Chao Gao; Huaqing Yang*; Jian Xu; Song Qin; Changwei Hu*
“Theoretical Study on the Gas-phase Reaction Mechanism Between Rhodium Monoxide and Methane for Methanol Production”
J. Comput. Chem., 2010, 31(5), 938953. (C, 2016-IF=3.229)
27. Jian Xu; Huaqing Yang*; Song Qin; Changwei Hu*
“Theoretical Study on Methane Hydroxylation by Mimic Methane Monooxygenase with Bis(μ-oxo)dimanganese Bore”
J. Theor. & Comput. Chem., 2010, 9(1), 233247. (E, 2016-IF=0.953)
28. Xiuli Cao; Song Qin; Zhishan Su; Huaqing Yang; Changwei Hu*; Xiaoming Feng*
“Theoretical Study on Hetero-Diels–Alder Reaction of Butadiene with Benzaldehyde Catalyzed by Chiral InIII Complexes”
Eur. J. Org. Chem., 2010, 20, 38673875. (D, 2016-IF=2.834)
29. Liang Dong; Song Qin; Zhishan Su; Huaqing Yang; Changwei Hu*
“Computational Investigation on the Mechanism and the Stereoselectivity of Morita–Baylis–Hillman Reaction and the Effect of the Bifunctional Catalyst N-methylprolinol”
Org. Biomol. Chem., 2010, 8 39853991. (D, 2016-IF=3.564)
30. Huaqing Yang; Song Qin; Song Qin; Changwei Hu*
“Theoretical Study on the Gas-Phase Reaction Mechanism Between Nickel Monoxide and Methane for Syngas Production”
J. Comput. Chem., 2009, 30(6), 847863. (C, 2016-IF=3.229)
31. Song Qin; Huaqing Yang; Song Qin; Jian Xu; Changwei Hu*
“A DFT Study on the Reaction Mechanism of SrO + CH4
J. Theor. & Comput. Chem., 2008, 7(2), 189203. (E, 2016-IF=0.953)
32. Song Qin; Changwei Hu*; Huaqing Yang; Zhishan Su; Dianyong Tang
“Computational Investigation on Stereochemistry in Tianium-Salicylaldehydes-Catalyzed Cyanation of Benzaldehyde”
J. Org. Chem., 2008, 73(13), 48404847. (C, 2016-IF=4.849)
33. Huaqing Yang; Changwei Hu*; Qin Song
“Theoretical Study on the Reaction Mechanism of CH4 with CaO”
Chem. Phys., 2006, 330, 343348. (D, 2016-IF=1.767)
34. Zhishan Su; Song Qin; Dianyong Tang; Huaqing Yang; Changwei Hu*
“Theoretical Study on the Reaction of Methane and Zinc Oxide in Gas Phase”
J. Mol. Struc. (THEOCHEM ), 2006, 778, 4148. (E, 2016-IF=1.549)
35. Song Qin; Changwei Hu*; Huaqing Yang; Zhishan Su
“Theoretical Study on the Reaction Mechanism of the Gas-Phase H2/ CO2/Ni(3D) System”
J. Phys. Chem. A, 2005, 109, 64986502. (C, 2016-IF=2.847)
36. Song Qin; Changwei Hu*; Huaqing Yang
“Theoretical Study on the Mechanism of the Reaction of Ni(d10 1S) + H2 + CO2 → NiCO + H2O”
J. Theor. Comput. Chem., 2005, 4(2), 449459. (E, 2016-IF=0.953)
37. Changwei Hu*; Huaqing Yang; Ning-Bew Wong*; Yaoqiang Chen; Maochu Gong; Anmin Tian; Can Li; Wai-Kee Li
“A Theoretical Study on the Mechanism of the Reaction of CH4 + MgO”
J. Phys. Chem. A, 2003, 107, 23162323. (C, 2016-IF=2.847)
38. Changwei Hu*; Huaqing Yang; Yaoqiang Chen; Maochu Gong; Anmin Tian; Ning-Bew Wong
“CH2 Activation by Naked Ni0 atom. A DFT study”
J. Mol. Struc. (THEOCHEM ), 2003, 639, 3542. (E, 2016-IF=1.549)
39. Huaqing Yang; Yaoqiang Chen; Changwei Hu*; Maochu Gong; Hairong Hu; Anmin Tian; Ning-Bew Wong
“Methane Activation by Naked Ni0 Atom: a Theoretical Study”
Chem. Phys. Lett., 2002, 355, 233240. (D, 2016-IF=1.815)
40. 杨华清; 胡常伟; 陈耀强; 龚茂初; 田安民
“MgO活化甲烷碳氢键的密度泛函研究”
化学学报 (Acta Chim Sinica), 2002, 60(7), 13341338. (E, 2016-IF=2.131)
41. Huaqing Yang; Yaoqiang Chen; Changwei Hu*; Hairong Hu; Maochu Gong; Anmin Tian; Ning-Bew Wang
“C-H Bond Activation: Ni(d10 1S) + CH4 → NiCH2 + H2. A DFT Study”
J. Mol. Struc. (THEOCHEM ), 2001, 574, 5774. (E, 2016-IF=1.549)
42. Changwei Hu*; Jie Yao; Huaqing Yang; Yaoqiang Chen; Anmin Tian
“On the Inhomogeneity of Low Nickel Loading Methanation Catalyst”
J. Catal., 1997, 166(1), 17. (C, 2016-IF=6.844)

 

 

 

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