EDUCATION:

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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