个人简介：
南方科技大学海洋高等研究院研究助理教授，硕士生导师，深圳市海外高层次人才（孔雀计划）。2020年博士毕业于澳门大学应用物理及材料工程专业，2020年至2025年在清华大学深圳国际研究生院从事博士后研究，出站后继续在原课题组从事科研工作。2026年1月加入南方科技大学海洋高等研究院开展研究工作。主要从事低维材料在能源存储和转化方面的理论研究，已发表SCI论文40余篇。 其中, 以(共同)第一作者或通讯作者发表包括Nat. Commun., Adv. Mater., J. Am. Chem. Soc.等在内的20余篇SCI论文。主持国家自然科学基金青年基金、中国博士后科学基金面上项目和广东省基金面上项目, 参与多项国家自然科学基金项目。
研究方向：基于第一性原理的催化机制研究
教育经历（由近至远）
2016.08-2020.08 澳门大学 应用物理及材料工程 博士
2011.09-2014.01 天津大学 生物医学工程 硕士
2007.09-2011.06 燕山大学 生物医学工程 学士
工作经历（由近至远）
2026.1至今 南方科技大学 海洋高等研究院 研究助理教授
2023.02-2025.12 清华大学深圳国际研究生院 材料科学与工程 专职研究人员
2020.11-2023.01 清华大学深圳国际研究生院 材料科学与工程 博士后
2014.01-2016.08 南方科技大学 物理系 科研助理
研究领域：
基于第一性原理计算研究材料的各种物理化学性质；电催化反应固-液界面的分子动力学模拟研究
科研项目：
1. 国家自然科学基金-青年科学基金项目，碳基材料电催化二氧化碳还原反应的催化机理及其动力学研究，2023-2025, 结题，主持
2. 广东省基础与应用基础研究基金自然科学基金-面上项目，碳基材料电催化反应机理的第一性原理研究，2022-2024，结题，主持
3. 中国博士后科学基金-面上资助，恒电势条件下非金属掺杂碳基材料氧还原反应机理的理论研究， 2021-2022, 结题，主持
4. 博士后出站来深/留深科研资助，2023-2026，主持
5. 国家自然科学基金-面上项目，固液界面的多尺度模拟及其在二氧化碳电化学还原过程中的应用研究， 2023-2026，在研，参与
6. 澳门科学技术发展基金，First-Principles Study on Molecule Adsorption on 2D Metal Dichalcogenide Nanostructures and Application in Gas Sensors and Catalysts，2016-2017，结题，参与
7. 国家自然科学基金-面上项目，利用分子与磁性电极界面的重构等原子构型增强磁电阻，2015-2018，结题，参与
代表文章：
1. Yangfan Shao,# Zhichao Zhang,# Jia Li,* Local Electric Field Engineering via Ferroelectric Substrates for Enhanced Oxygen Reduction Reaction on Single-Atom Catalysts, Nano Res. 2026, 19, 94908460
2. Liang Chang,# Yangfan Shao,# Xiangyu You, Xuan Luo, Yuefei Cui, Zhichao Zhang, Xi Wu, Ziqiang Wang, Feiyu Kang, Marc Ledendecker, Jia Li,* and Lin Gan,* Visualizing Electrochemical Oxidation and Dissolution of Platinum Surfaces at the Atomic Scale, J. Am. Chem. Soc. 2026, 148, 27178
3. Zejian Li,# Liang Chang,# Yangfan Shao,# Yinping Wei, Ziyu Xiao, Xuya Zhu, Nanshu Wang, Zhanao Wang, Jia Li, and Lin Gan*, Quantifying the Specific Activity of Graphene Edgesand Unveiling the Roles of Topological Defects for Oxygen Reduction Reaction, ACS Catal. 2026, 16, 15989
4. Xuya Zhu,# Yangfan Shao,# Dongsheng Xia,* Yinping Wei, Zejian Li, Wei Liu, Nanshu Wang, Qianyuan Wu, Feng Ding, Jia Li,* Feiyu Kang, Lin Gan,* When Graphitic Nitrogen Meets Pentagons: Selective Construction and Spectroscopic Evidence for Improved Four-Electron Oxygen Reduction Electrocatalysis, Adv. Mater. 2025, 2414976
5. Mengmeng Shao, Yangfan Shao,* Theoretical Insights into Dual-Atom Catalysts for Bifunctional Oxygen Catalysis at a Constant Electrode Potential, ACS Appl. Mater. Interfaces 2025, 17, 16872
6. Hengyu Li,# Yangfan Shao,# Zhichao Zhang, Muhammad N. Tahir, Tingzheng Hou, Lin Gan, Feng Ding, Jia Li, * Understanding the Unique Selectivity of Cobalt Phthalocyanine in Multi-electron Reduction of Carbon Dioxide, ACS Catal. 2025, 15, 139
7. Mengmeng Shao, Yangfan Shao,* Graphyne-based single atom catalysts for the oxygen reduction reaction: a constant-potential first-principles study, J. Mater. Chem. A 2025, 13, 22066-22073
8. Hanhua Liu,# Qianqian Liu,#* Yangfan Shao,# Ruirui Wang, Miao Cheng, Jing Hu, Tao Wei, Bo Liu, Hongfei Jiang, Lei Qi, Muzi Chen, Wei Lu, Wanfei Li,* Xinheng Li,* Single-Atom Nickel Encapsulated in Nanosheet-Coiled rGO-CTAB-MoS2 Nanoflowers for High-Efficiency and Long-Term Hydrogen Evolution in Acidic Medium，Adv. Funct. Mater. 2025, 2425826
9. Jie Wei,# Yangfan Shao,# Jingbo Xu,# Fang Yin, Zejian Li, Haitao Qian, Yinping Wei, Liang Chang, Yu Han, Jia Li*, Lin Gan,* Sequential Oxygen Evolution and Decoupled Water Splitting via Electrochemical Redox Reaction of Nickel Hydroxides, Nat. Commun. 2024, 15, 9012
10. Lingxi Zhou,# Yangfan Shao,# Fang Yin , Jia Li,* Feiyu Kang, Ruitao Lv,* Stabilizing Non-iridium Active Sites by Non-stoichiometric Oxide for Acidic Water Oxidation at High Current Density, Nat. Commun. 2023, 14, 7644
11. Xiongwei Zhong,# Yangfan Shao,# Biao Chen, Chuang Li, Jinzhi Sheng, Xiao Xiao, Baomin Xu, Jia Li,* Hui‐Ming Cheng,* Guangmin Zhou,* Rechargeable Zinc‐air Batteries with an Ultra‐large Discharge Capacity Per cycle and an Ultra‐long Cycle Life, Adv. Mater. 2023, 35, 2301952
12. Yangfan Shao, Qian Wang，Hui Pan,* Xingqiang Shi,* Van der Waals Contact to 2D Semiconductors with a Switchable Electric Dipole: Achieving both n- and p-type Ohmic Contacts to Metals with a Wide Range of Work-functions, Adv. Electron. Mater. 2020, 6, 1900981
13. Yangfan Shao, Qian Wang, Liang Hu, Hui Pan,* Xingqiang Shi,* BC2N Monolayers as Promising Anchoring Materials for Lithium-sulfur Batteries: First-principles Insights, Carbon 2019, 149, 530-537
14. Bao Tu,# Yangfan Shao,# Wei Chen,# Yinghui Wu, Xin Li, Yanling He, Jiaxing Li, Fangzhou Liu, Zheng Zhang, Yi Lin, Xiaoqi Lan, Leiming Xu, Xingqiang Shi, Alan Man Ching Ng, Haifeng Li,* Lung Wa Chung, Aleksandra B. Djurišic´, Zhubing He,* Novel Molecular Doping Mechanism for n-Doping of SnO2 via Triphenylphosphine Oxide and Its Effect on Perovskite Solar Cells, Adv. Mater. 2019, 1805944
15. Yangfan Shao, Penglai Gong, Hui Pan,* Xingqiang Shi,* H-/dT-MoS2-on-MXene Heterostructures as Promising 2D Anode Materials for Lithium-Ion Batteries: Insights from First Principles, Adv. Theory Simul. 2019, 1900045
16. Yangfan Shao, Mengmeng Shao, Yoshiyuki Kawazoe, Xingqiang Shi,* Hui Pan,* Exploring new Two-Dimensional Monolayers: Pentagonal Transition Metal Borides/Carbides (penta-TMB/Cs), J. Mater. Chem. A 2018, 6, 10226. Featured as “Back Cover” article and selected as a Hot Article on the journal for 2018.
17. Yangfan Shao, Rui Pang, Hui Pan,* Xingqiang Shi,* Fullerene/layered Antiferromagnetic Reconstructed Spinterface: Subsurface Layer Dominates Molecular Orbitals Spin-split and Large Induced Magnetic Moment, J. Chem. Phys. 2018, 148, 114704
18. Yangfan Shao, Xingqiang Shi,* Hui Pan,* Electronic, Magnetic, and Catalytic Properties of Thermodynamically Stable Two-Dimensional Transition-Metal Phosphides, Chem. Mater. 2017, 29, 8892-8900
19. Yangfan Shao, Fang Zhang, Xingqiang Shi,* Hui Pan,* N-Functionalized MXenes: Ultrahigh Carrier Mobility and Multifunctional Properties, Phys. Chem. Chem. Phys., 2017,19,28710
20. Yangfan Shao, Rui Pang, Xingqiang Shi,* Stability of Two-Dimensional Iron Carbides Suspended across Graphene Pores: First-Principles Particle Swarm Optimization, J. Phys. Chem. C, 2015, 119, 22954−22960
所获荣誉
1. 深圳市海外高层次人才 “孔雀计划” C类 (2021)
2. 硕士研究生国家奖学金 (2014)
3. 天津大学 优秀毕业生 (2014)
