2009-2014 Ph.D in Chemistry department of The Chinese University of Hong Kong, Hong Kong
2006-2009 M.S. in Physics department of East China Normal University,Shanghai, China
EMPLOYMENT RECORDS: 2018-now Researcher in Physics Department, Shanghai Normal
University 2016-2018 Postdoctoral in College of Engineering & Science, Louisiana Tech University
2014-2015 Postdoctoral in Department of Chemistry, University of Liège, Belgium
Research Interest: First-principles calculation; anode; 2D materials; Nano structures.
Grants: National Natural Science Foundation of China, #11974249, Intercalation modification, ion transport and memory capacitance properties of two-dimensional materials.
List of Publications:
1. Guo, Wenyu; Lu, Xinle; Shoutian Sun* and Xiang Ye*. First-Principles Study on Metal- Modified N2P6 Nanoscale Layers for Adsorption Performance and Sensing Capability. ACS Appl. Nano Mater. 2022, 5, 1, 1102–1109 2. Ya Wu, Shuailong Wang, Yiqun Xie, Xiang Ye* and Shoutian Sun *. Highly stable TiOF monolayer as anode material for the applications of Li/Na-ion batteries. Applied Surface Science, 2022, 574, 151296 3. Xinle Lu, Bing Fu, Liaoxin Sun, Shoutian Sun * and Xiang Ye*. Exploring the Emerging of Electronic and Magnetic Properties with Adatom Adsorption on Novel Semiconductor Monolayer: N2P6, Phys. Chem. Chem. Phys., 2021, 23, 22045-22056 4. WenyuGuo, Jiangming Cao, Shoutian Sun * and Xiang Ye*. Strain effect on the mechanical and electronic properties of graphene-like B4P4C4 and B2P2C8: Firstprinciples calculation. Physica E: Low-dimensional Systems and Nanostructures. Vol. 128, 2021, 4, 114583 5. Wenyu Guo, Xun Ge, Shoutian Sun *, Yiqun Xie and Xiang Ye*. The strain effect on the electronic properties of the MoSSe/WSSe van der Waals heterostructure: a firstprinciples study. Phys. Chem. Chem. Phys., 2020, 22, 4946-4956 6. Lingling Yu, Shoutian Sun * and Xiang Ye*. Electronic and magnetic properties of the Janus MoSSe/WSSe superlattice nanoribbon: a first-principles study. Phys. Chem. Chem. Phys., 2020, 22, 2498-2508 7. Lingling Yu, Wenyu Guo, Shoutian Sun * and Xiang Ye*. The Strain and Electric Field Effects on the Electronic and Optical Properties of Armchair MoSSe/WSSe Superlattice Nanoribbon: A First-Principles Study. Phys. Status Solidi B. Vol. 2000361, 2020, 10, 0370-1972 8. Shoutian Sun * and Xiang Ye*. Monolayer Be2P3N as a high capacity and high energy density anode material for ultrafast charging Na- and K-ion batteries. Applied Surface Science, Vol. 527, 2020, 10, 146783 9. Hui Lia, Shoutian Sun, Haodong Ji, Wen Liu, Zhurui Shen*. Enhanced activation of molecular oxygen and degradation of tetracycline over Cu-S4 atomic clusters. Applied Catalysis B: Environmental, 2020, 272, 118966 10. Fangfang Zheng, Wenyu Guo, Shoutian Sun, Xiang Ye*. Tuning the Magnetic and Electronic Properties of Janus MoSSe Nanoribbon by Edge Modification: A First- Principles Study. Phys. Status Solidi B, 2019, 256, 1900106 11. Junling Xue, Yongliang Guo, Changdong Liu, Xinjun Sun, Wujie Qiu, Shoutian Sun, Xuezhi Ke*. Structural phase transitions and superconductivity of YC2 from firstprinciples calculations, Computational Materials Science, 2019, 159, 120-126 12. Abu Shama Mohammad Miraz, Shoutian Sun, Shuai Shao, Wen J. Meng, Bala Ramu Ramachandran, Collin D. Wick*. Computational Materials Science, 2019, 168, 104-115 13. Shoutian Sun, Bala Ramu Ramachandran, Collin D Wick*. Solid, liquid, and interfacial properties of TiAl alloys: parameterization of a new modified embedded atom method model. J Phys Condens Matter. 2018, 30(7): 075002 14. Xiangtao Kong, Shoutian Sun, Ling Jiang and Zhi-Feng Liu*. Solvation effects on the vibrational modes in hydrated bicarbonate clusters. Phys. Chem. Chem. Phys., 2018,20, 4571-4578 (co-first author) 15. Shoutian Sun, Benoit Mignolet, Lin Fan, Wen Li, Raphael D. Levine, and Francoise Remacle* Nuclear Motion Driven Ultrafast Photodissociative Charge Transfer of the PENNA Cation: An Experimental and Computational Study. J. Phys. Chem. A, 2017, 121 (7), 1442–1447 16. Zhurui Shen, Shoutian Sun, Wanjun Wang, Jianwen Liu, Zhifeng Liu and Jimmy C. Yu*, A black–red phosphorus heterostructure for efficient visible-light-driven photocatalysis. J. Mater. Chem. A, 2015, 3, 3285-3288 17. Shoutian Sun, Ling Jiang, Jian-Wen Liu, Tara I. Yacovitch, Torsten Wende, Nadja Heine, Zhi-Feng Liu,* Daniel M. Neumark,* and Knut R. Asmis*, Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations. Phys. Chem. Chem. Phys., 2015,17, 25714-25724 (Back Cover) 18. Shoutian Sun, Benoit Mignolet and Francoise Remacle*. Ultrafast dynamics in the bifunctional PENNA neutral and cation molecule induced by ultrashort photoexcitation. J. Phys.: Conf. 2015, 635, 112068 19. Shou-tian Sun; Jian-wen Liu; Zhi-feng Liu*, Structural Stabilities and Transformations in Cationized Asparagine at Finite Temperatures: an Ab Initio Molecular Dynamics Study. J. Theor. Comput. Chem. 2014, 13, 1450024 20. Ling Jiang, Shoutian Sun, Jian-Wen Liu, Tara I. Yacovitch, Torsten Wende, Nadja Heine, Zhi-Feng Liu,* Daniel M. Neumark,* and Knut R. Asmis*. Significant Dynamic Effects of the Atomic Motions on the Hydrated Dihydrogen Phosphate Anions (HO)2PO2-(H2O): An IRMPD and Theoretical Study. Phys. Chem. Chem. Phys., 2014,16, 1314 21. Wilson K. H. Ng, Shoutian Sun, Jian-Wen. Liu and Zhi-feng Liu*, The Mechanism of the Thermally Driven Self-Assembly of Pyrazine into Ordered Lines on Si(100). J. Phys. Chem. C, 2013, 117, 15749 22. Shoutian Sun ‚ Xuezhi Ke*‚ Changfeng Chen and Isao Tanaka. First-principles prediction of low-energy structures for AlH3. Physical Review B, 2009, 79, 024104
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