-Computational nanomaterials science
-Energy storage and conversion
Dr. Zhongfang Chen’s CV
Dr. Zhongfang Chen
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.
Double-Atom Catalysts Featuring Inverse Sandwich Structure for CO2 Reduction Reaction: A Synergetic First-Principles and Machine Learning Investigation. Linke Yu, Fengyu Li, Jingsong Huang, Bobby G. Sumpter, William E. Mustain, Zhongfang Chen. ACS Catal. 2023, 13, 14, 9616–9628.
Data-Driven Pursuit of Electrochemically Stable 2D Materials with Basal Plane Activity toward Oxygen Electrocatalysis. Xiangyu Guo, Shengli Zhang, Liangzhi Kou, Chi Yung Yam, Thomas Frauenheim, Zhongfang Chen, Shiping Huang Energy Environ.Sci., 2023, ASAP, https://doi.org/10.1039/D3EE01723K
A Polymeric Hydrogel Electrocatalyst for Direct Water Oxidation. Zengxia Pei, Hao Tan, Jinxing Gu, Linguo Lu, Xin Zeng, Tianqi Zhang, Cheng Wang, Luyao Ding, Patrick Cullen, Zhongfang Chen, and Shenlong Zhao. Nat. Commun. 2023, 14, 818.
Tackling the Activity and Selectivity Challenges of Electrocatalysts towards Nitrogen Reduction Reaction via Atomically Dispersed Biatom Catalysts. Xiangyu Guo, Jinxing Gu, Shiru Lin, Shengli Zhang, Zhongfang Chen, Shiping Huang. J. Am. Chem. Soc. 2020, 142, 5709-5721.
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.
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.
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.
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.
Atomically Thin Arsenene and Antimonene: Semimetal-Semiconductor and Indirect-Direct Band Gap Transitions. Shengli Zhang, Zhong Yan, Yafei Li, Zhongfang Chen, Haibo Zeng Chem. Int. Ed. 2015, 54, 3112-3115.
Graphane/Fluorographene Bilayer: Considerable C−H⋅⋅⋅F−C Hydrogen Bonding and Effective Band Structure Engineering Yafei Li, Fengyu Li, Zhongfang. Chen Am. Chem. Soc. 2012, 134,11269–11275.
Zhongfang Chen CV