Zhongfang Chen

Chemistry Graduate Program Mentor
e-mail: zhongfangchen@gmail.com ; zhongfangchen@gmail.com
office: Facundo Bueso – 265
office extension: 88570

Research Interests
-Computational chemistry
-Computational nanomaterials science
-Energy storage and conversion
-Environmental remediation

Dr. Zhongfang Chen’s CV
Dr. Zhongfang Chen

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Chen’s lab is performing computations on a broad range of nanomaterials, investigating their intrinsic properties, designing new materials with desired properties, and studying their effects to environment and human health. The systems under his investigation include, but are not limited to, one-dimensional nanomaterials (nanotubes, nanocables, peapods, etc), two-dimensional nanomaterials (graphene and its inorganic analogues, metal-organic frameworks, etc.), nanocatalysts (especially for electrochemical reactions, such as oxygen reduction reaction, hydrogen evolution reaction, nitrogen reduction reaction), novel materials for hydrogen and lithium storage, endohedral metallofullerenes and related endohedral clusters, and molecules with novel bonding patterns.

1. PdSeO3 Monolayer: Promising Inorganic 2D Photocatalyst for Direct Overall Water Splitting Without Using Sacrificial Reagents and Cocatalysts
Man Qiao, Jie Liu, Yu Wang, Yafei Li,* and Zhongfang Chen*
J. Am. Chem. Soc., 2018, 140, 12256–12262

2. Unveiling Adsorption Mechanisms of Organic Pollutants onto Carbon Nanomaterials by DFT Computations and pp-LFER Modeling
Ya Wang, Jingwen Chen,* Xiaoxuan Wei, Arturo J Hernandez Maldonado, Zhongfang Chen*
Environ. Sci. Technol., 2017, 51, pp 11820–11828

3. Single Mo Atom Supported on Defective Boron Nitride Monolayer as an Efficient Electrocatalyst for Nitrogen Fixation: A Computational Study
Jingxiang Zhao,* Zhongfang Chen*
J. Am. Chem. Soc. 2017, 139, 12480–12487.

4. FeB6 Monolayers: The Graphene-like Material with Hypercoordinate Transition Metal
Haijun Zhang, Yafei Li, Jianhua Hou, Kaixiong Tu, Zhongfang Chen*
J. Am. Chem. Soc. 2016, 138, 5644–5651.

5. Semimetallic Be5C2 Monolayer Global Minimum with Quasi-Planar Pentacoordinate Carbons and Negative Possion’s Ratio
Yu Wang, Feng Li, Yafei Li,* Zhongfang Chen*
Nature Communications, 2016, 7, 11488.

6. Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band Gap Transitions
Shengli Zhang, Zhong Yan, Yafei Li, Zhongfang Chen*, Haibo Zeng*
Angew. Chem. Int. Ed. 2015, 54, 3112-3115.

7. Be2C Monolayer with Quasi-Planar Hexacoordinate Carbons: A Global Minimum Structure
Yafei Li,* Yunlong Liao, Zhongfang Chen*
Angew. Chem. Int. Ed. 2014, 53, 7248 –7252.

8. Graphane/Fluorographene Bilayer: Considerable C−H⋅⋅⋅F−C Hydrogen Bonding and Effective Band Structure Engineering
Yafei Li, Fengyu Li, Zhongfang Chen*
J. Am. Chem. Soc. 2012, 134,11269–11275.

9. SiC2 Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens
Yafei Li, Fengyu Li, Zhen Zhou,* Zhongfang Chen*
J. Am. Chem. Soc. 2011, 133, 900-908.

10. Hydrogenation: A Simple Approach to Realize Semiconductor―Half-Metal―Metal Transition in Boron Nitride Nanoribbons
Wei Chen, Yafei Li, Guangtao Yu, Chenzhong Li, Shengbai Zhang, Zhen Zhou,* Zhongfang Chen*
J. Am. Chem. Soc. 2010, 132, 1699–1705.