1.    计算化学与分子设计；

2.    碳纳米材料的理论研究；

3.    过渡金属化合物的催化性质的理论研究。

教育背景：

起止时间          毕业院校与专业                   学位

2009.03-2012.12   西安交通大学材料科学与工程专业     博士

2006.09-2009.01   西安交通大学应用化学系            硕转博

2002.09-2006.07   西安交通大学应用化学系             学士

工作经历：

起止时间            工作单位                    职位

2019.03-至今     西安交通大学电气学院      副教授、特聘研究员

2017.10-2019.03  日本（国立）分子科学研究所  Research Associate

2014.08-2017.09  日本京都大学福井谦一研究所  Research Associate

2012.12-2014.07  西安交通大学理学院          博士后

起止时间          项目性质和来源（金额）         具体职位

2016.01~2018.12  国家自然科学基金青年项目（21万）  项目负责人

2013.01~2014.12  博士后基金面上项目（5万）         项目负责人

2012.01~2015.12  国家自然科学基金面上项目（55万）  核心参与者

2016.01~2019.12  国家自然科学基金面上项目（65万）  核心参与者

代表性论文：

[1] Y. X. Gu, H. Zheng*, X. Zhao*, Remarkable Stabilities of Trimetallic Nitride Clusterfullerenes MSc₂N@C₇₀ (M= Sc, Y, Dy) with Three Pentagon Adjacencies: A Theoretical Survey,  Journal of Physical Chemistry C, 2019, DOI: 10.1021/acs.jpcc.9b09474.

[2] H. Zheng, K. Semba, Y. Nakao, S. Sakaki*, “How to Control Inversion vs. Retention Transmetallation between Pd^II-Phenyl and CuI-Alkyl Complexes: Theoretical Insight”, Journal of American Chemical Society, 2017, 139, 14065-14076.

[3] H. Zheng, X. Zhao*, S. Sakaki*, “[2 + 2]-type Reaction of Metal−Metal σ‑Bond with Fullerene Forming an η¹‑C₆₀ Metal Complex: Mechanistic Details of Formation Reaction and Prediction of a New η¹‑C₆₀ Metal Complex”, Inorganic Chemistry, 2017, 56, 6746−6754.

[4] H. Zheng, L. He, X. Zhao*, W. W. Wang, S. Nagase, “Quantum Chemical Determination of Novel C₈₂ Monometallofullerenes Involving a Heterogeneous Group”, Inorganic Chemistry, 2014, 53, 12911−12917.

[5] H. Zheng, J. Zheng, L. He, X. Zhao*, “Unique Configuration of A Nitrogen-doped Graphene Nanoribbon: Potential Applications to Semiconductor and Hydrogen Fuel Cell”, Journal of Physical Chemistry C, 2014, 118, 24723−24729.

[6] H. Zheng, X. Zhao*, W. W. Wang, J. S. Dang, S. Nagase, “Quantum Chemical Insight into Metallofullerenes M₂C₉₈: M₂C₂@C₉₆ or M₂@C₉₈, Which Will Survive?” Journal of Physical Chemistry C, 2013, 117, 25195-25204.

[7] H. Zheng, J. Li, X. Zhao*, “Regioselective Chlorine-Addition Reaction toward C₅₄Cl₈ and Role of Chlorine Atoms in Stone-Wales Rearrangement”, Dalton Transactions, 2012, 41, 14281-14287.

[8] H. Zheng, X. Zhao*, W. W. Wang, T. Yang, S. Nagase, “Sc₂@C₇₀ rather than Sc₂C₂@C₆₈: Density functional theory characterization of metallofullerene Sc₂C₇₀”, Journal of Chemical Physics, 2012, 137, 014308.

[9] H. Zheng, X. Zhao*, T. Ren, W. W. Wang, “C₇₄ Endohedral metallofullerenes violating the isolated pentagon rule: A density functional theory study”, Nanoscale, 2012, 4, 4530-4536.

[10] T. Saito, N. Hara, N. Kuriakose, H. Zheng, S. Sakaki*, Y. Nakao*, “Rhodium Complexes Bearing PAlP Pincer Ligands”, Journal of American Chemical Society, 2018, 140, 23, 7070-7073.

[11] K. Yuan, R.-S. Zhao, J.-J. Zheng, H. Zheng, S. Nagase, S.-D. Zhao, Y.-Z. Liu, X. Zhao*, “Van Der Waals Heterogeneous Layer-Layer Carbon Nanostructures Involving p…H-C-C-H…p…H-C-C-H Stacking Based on Graphene and Graphane Sheets”, Journal of Computational Chemistry, 2017, 38, 730-739.

[12] K. Semba, K. Ariyama, H. Zheng, R. Kameyama, S. Sakaki*, Y. Nakao*, “Reductive Cross-Coupling of Conjugated Arylalkenes and Aryl Bromides with Hydrosilanes by Cooperative Palladium/Copper Catalysis”, Angewandte Chemie International Edition, 2016, 55, 6275 –6279.

[13] Y. -J. Guo, H. Zheng, T. Yang, S. Nagase, X. Zhao*, “T. Yang, X. Zhao, Q. Xu, H. Zheng, W. W. Wang, S. T. Li, “Probing the role of encapsulated alkaline earth metal atoms in endohedral metallofullerenes M@C₇₆ (M=Ca, Sr, and Ba) by first-principles calculations”, Inorganic Chemistry, 2015, 54, 8066−8076.

[14] T. Yang, X. Zhao*, Q. Xu, H. Zheng, W. W. Wang, S. T. Li, “Probing the role of encapsulated alkaline earth metal atoms in endohedral metallofullerenes M@C₇₆ (M=Ca, Sr, and Ba) by first-principles calculations”, Dalton Transactions, 2012, 41, 5294-5300.

人才称号：入选西安交通大学“青年拔尖人才支持计划（B类）”。