Yongfan Zhang

30PUBLICATIONS
32CO-AUTHORS
Electrical energy generation (incl. renewables, excl. photovoltaics)CrystallographyPolymerisation mechanismsChemical and thermal processes in energy and combustionOrganic semiconductors
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Publications (30)

|Jun 16, 2026
Towards efficient nitrite-to-ammonia conversion: DFT-guided design of single-atom catalysts on defective boron phosphide.

|Feb 05, 2026
Tunable Second-Harmonic Generation on Si(001) Surfaces: A Theoretical Study on the Effects of Surface Reconstruction and Molecular Adsorption.

Yafeng Huang, Yichun Chen, Xianwen Zhang

|Nov 07, 2025
Mapping the Relationship of the Dynamic Active Site and the Activation Barrier for Cross-Coupling Reactions on Geminal-Cu Catalyst.

Wanxiang Yang, Yi Li, Yongfan Zhang

|Aug 26, 2025
Computational screening of single-atom catalysts supported on triazine-based graphite carbon nitride for 1,2-dichloroethane dechlorination.

Huanglan Xue, Yu Huang, Yi Li

|Apr 23, 2025
Artificial Stacking Dependences of Band Structures and Second-Harmonic Generations in Bilayer Hexagonal Boron Nitride.

Honglin Ma, Chen Yang, Bilian Ni

|Dec 31, 2024
Theoretical Insights into the Efficient Reduction of Nitrate to Ammonia on Crystalline Carbon Nitride.

Fangting Xie, Xu Cai, Yi Li

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Frequent Collaborators

15 joint publications

Wei Lin

12 joint publications

Yi Li

8 joint publications

Shuping Huang

3 joint publications

Jiajia Huang