朱后禹，男，汉族，1981年生，中国石油大学理学院讲师。

 

联系方式

电话：0532-86983372

手机：15666138592

邮箱：hyzhu@upc.edu.cn

 

学习工作经历

2012年11月—2014年10月，University of Notre Dame，博士后研究

2008年9月—2012年6月，中国石油大学（华东）材料学专业，攻读博士学位

2006年9月—2008年6月，中国石油大学（华东）理论物理专业，硕士研究生（直攻博）

2000年9月—2004年6月，中国石油大学（华东）环境工程专业，本科，攻读学士学位

 

研究工作介绍

1）贵金属铂催化剂加氢脱硫机理的理论研究。我们对含硫模型分子（甲硫醇、噻吩）在贵金属Pt(111)及Pt(110)表面的加氢脱硫机理展开了详细的研究。具体考察了含硫模型分子及各反应中间体在金属表面稳定的吸附构型，并从这些稳定构型出发，进一步研究模型分子及各中间体的加氢及C-S键断裂的能垒，确定金属表面模型分子从初始稳定吸附状态到S脱离模型分子并在表面形成C1或C4物种这一过程的反应势能面。基于对势能面的分析，确定模型分子在铂表面上的催化反应路径，明确C-S键断裂的位置。本研究旨在通过理论计算，深化对铂系贵金属催化剂的加氢脱硫机理研究，明确 C­-S键断裂的催化反应机理，在原子层次上准确认识其脱硫活性，并最终应用于新型工业脱硫催化剂的设计与开发过程中。部分研究成果已发表在ACS Catal.，Langmuir及J. Mol. Catal. A: Chem.杂志上。

2）DFT Prediction of Selective NOx Reduction Catalysts, funded by Research & Development Center of General Motors. Described DFT results of atomistic simulations and aimed to provide tools which can be used as a preliminary screen to guide catalyst selection. Developed simple but useful descriptors for selective NOx reduction ability of metals, oxides and alloy.

3）Computational Characterization of Metal-Support Interface, funded by U.S. DOE-BES Catalysis Science Grant DE-FG02-03ER15466. In cooperation with Purdue University, identified key parameters in construction of metal nanorod-support interface models, chose water-gas shift as a practically important but sufficiently simple reaction to explore the importance of interface in catalysis.

 

相关论文

1. X. Q. Lu,* W. L. Wang, Z. G. Deng, H. Y. Zhu,* S. X. Wei, S.-P. Ng, W. Y. Guo, C.-M. L. Wu.

Methanol Oxidation on Ru(0001) for Direct Methanol Fuel Cell: Analysis of Competitive Reaction Mechanism.

RSC Adv. 6: 1729-1737 (2016).

2. X. Long, G. X. Li, Z. L. Wang, H. Y. Zhu, T. Zhang, S. Xiao, W. Y. Guo, S. H. Yang.

Metallic Iron−Nickel Sulfide Ultrathin Nanosheets As a Highly Active Electrocatalyst for Hydrogen Evolution Reaction in Acidic Media

J. Am. Chem. Soc. 137: 11900−11903 (2015).

3. W. F. Schneider, H. Y. Zhu, J. Greeley, W. N. Delgass, Z. J. Zhao.

Reactions on the edge: Catalytic chemistry at the metaloxide boundary.

248th ACS National Meeting, San Francisco, CA,United States (2014).

4. H. Y. Zhu, X. Q. Lu, W. Y. Guo, L. F. Li, H. H. Shan.

Theoretical Insight into the Desulfurization of Thiophene on Pt(110): A Density Functional Investigation

J. Mol. Catal. A: Chem. 363-364: 18-25 (2012).

5. H. Y. Zhu, W. Y. Guo, M. Li, L. M. Zhao, S. R. Li, Y. Li, X. Q. Lu, H. H. Shan.

Density Functional Theory Study of the Adsorption and Desulfurization of Thiophene and Its Hydrogenated Derivatives on Pt(111): Implication for the Mechanism of Hydrodesulfurization over Noble Metal Catalysts

ACS Catal. 1: 1498-1510 (2011).

6. H. Y. Zhu, W. Y. Guo, R. B. Jiang, L. M. Zhao, M. Li, D. L. Fu, H. H. Shan.

Decomposition of Methanthiol on Pt(111): A Density Functional Investigation

Langmuir 26(14): 12017-12025 (2010).

7. H. Y. Zhu, L. F. Li, M. Li, W. Y. Guo.

Theoretical study on the mechanism of H₂ activation on MoS₂ and CoMoS clusters

Ind. Catal. 18: 278-281 (2010). (In Chinese)

8. Y. Li, W. Y. Guo, H. Y. Zhu, L. M. Zhao, M. Li, S. R. Li, D. L. Fu, X. Q. Lu, H. H. Shan.

Initial Hydrogenations of Pyridine on MoP(001): A Density Functional Study

Langmuir 28(6): 3129-3137 (2012).

9. D. L. Fu, W. Y. Guo, M. Li, H. Y. Zhu, Y. J. Liu.

Adsorption and Reaction Mechanisms of SO₂ on Rh(111) Surface: A First-principle Study, J. Mol. Struct. 106(2): 68-76 (2014).

10. S. R. Li, X. Q. Lu, H. Y. Zhu, W. Q. Guo.

Mechanism of C-N Bond Cleavage in Aniline on MoP(001) Surface

Acta Phys. -Chim. Sin. 32(2):465-473(2016). (In Chinese)

11. W. Y. Guo, M. Li, X. Q. Lu, H. Y. Zhu, Y. Li, S. R. Li, L. M. Zhao.

Ethanol Decomposition on a Pd(110) Surface: A Density Functional Theory Investigation, Dalton Transactions 42: 2309-2318(2012).

12. S. R. Li, W. Y. Guo, X. Q. Lu, H. Y. Zhu, M. Li, L. M. Zhao, Y. Li., H. H. Shan.

Formaldehyde Oxidation on the Pt/TiO₂(101) Surface: A DFT Investigation

J. Organomet. Chem. 704: 38-48 (2012).

13. M. Li, W. Y. Guo, H. Y. Zhu, Y. Li.

Density Functional Theory Study of NH₃ oxidization on Ag(111)

Ind. Catal. 18: 189-196 (2010). (In Chinese)

14. R. B. Jiang, W. Y. Guo, M. Li, H. Y. Zhu, H. H. Shan

Methanol Dehydrogenation on Rh(111): A Density Functional and Microkinetic Modeling Study

J. Mol. Catal. A: Chem 344: 99-110 (2010).

15. M. Li, W. Y. Guo, R. B. Jiang, H. Y. Zhu, L. M. Zhao, H. H. Shan.

Decomposition of Ethanol on Pd(111): A Density Functional Theory Study

Langmuir 26(3): 1879-1888 (2010).

16. M. Li, W. Y. Guo, R. B. Jiang, L. M. Zhao, X. Q. Lu, H. Y. Zhu, D. L. Fu, H. H. Shan.

Density Functional Study of Ethanol Decomposition on Rh(111)

J. Phys. Chem. C 114(49): 21493-21503 (2010).

17. M. Li, W. Y. Guo, R. B. Jiang, L. M. Zhao, X. Q. Lu, H. Y. Zhu, D. L. Fu, H. H. Shan.

Mechanism of the Ethylene Conversion to Ethylidyne on Rh(111): A Density Functional Investigation

J. Phys. Chem. C 114(18): 8440-8448 (2010).

18. R. B. Jiang, W. Y. Guo, M. Li, H. Y. Zhu, J. Li, L. M. Zhao, D. L. Fu, H. H. Shan.

Density Functional Study of the Reaction of SO₂ on Ir(111)

J. Phys. Chem. C 113(42): 18223-18232 (2009).

19. L. M. Zhao, Z. C. Liu, W. Y. Guo, L. Z. Zhang, F. Y. Zhang, H. Y. Zhu, H. H. Shan.

Theoretical Investigation of the Gas-phase Mn⁺- and Co⁺-catalyzed Oxidation of Benzene of N₂O

Phys. Chem. Chem. Phys. 11(21): 4219-4229 (2009).

20. F. Y. Zhang, W. Y. Guo, L. M. Zhao, X. Q. Lin, L. Z. Zhang, H. Y. Zhu, H. H. Shan.

Theoretical Survey of the Potential Energy Surface of Ti⁺ + Methanol Reaction

J. Phys. Chem. A 113(25): 7103-7111 (2009).

21. F. D. Men, H. Y. Zhu, H. Liu, L. Lv.

Low Temperature Properties of A Weakly Interacting Bose Gas in Weak Magnetic Field

J. Harbin Inst. Tech. 41(3): 246-249 (2009). (In Chinese)

22. F. D. Men, H. Liu, Z. L. Fan, H. Y. Zhu.

Relativity Stability of Quantum Gas in A Weak Magnetic Field

Chin. Phys. B 18(9): 3719-3723 (2009).

23. F. D. Men, H. Liu, Z. L. Fan, H. Y. Zhu.

Relativistic Thermodynamic Properties of A Weakly Interacting Fermi Gas in A Weak Magnetic Field

Chin. Phys. B 18(7): 2649-2653 (2009).

24. F. D. Men, H. Liu, H. Y. Zhu.

Thermodynamic Stability of A Weakly Interacting Fermi Gas Trapped in A Harmonic Potential

Chin. Phys. B 17(9): 3236-3240 (2008).

25. F. D. Men, H. Liu, H. Y. Zhu, L. Lv.

Effects of A Finite Number of Particles on A Weakly Interacting Fermi Gas in Weak Magnetic Field

J. At. Mol. Phys. 24(6): 1326-1330 (2007).