李世坤 博士、硕士生导师
专业：应用化学 
研究方向：理论计算化学
联系方式（邮箱）：shikunli@xju.edu.cn
办公室：博达校区化工学院B211
教育经历：
2010.09-2014.06 聊城大学，学士
2014.09-2017.06 大连理工大学，硕士
2017.10-2023.04 不来梅大学，博士
工作经历：
2023.10-至今 新疆大学化工学院教师
主讲课程：
本科生：《化工设计》、《Python语言基础》
研究内容：
1. 碳基分子热化学转化高效催化剂的开发
2.含碳资源热化学转化及污染物脱除转化的基础研究
参与科研项目：
1. 德国国家科学基金（DFG），258763616，了解不同稀土氧化物的催化性能：基于量子化学计算驱动催化剂设计, 2014-2019，参与
2.北德高性能计算中心项目（HLRN），hbc00061，通过DFT计算和AIMD模拟研究纳米多孔金的干湿CO氧化催化性能，202·1.10-2024。.09，参与
3.国家自然科学基金面上项目，21673027，原位固体核磁共振研究改性富铝HBeta分子筛酸性及催化生物质二甲基呋喃制备可再生对二甲苯的反应机理，2017.1-2020.12，65万，参与
获奖及个人荣誉：
1. 2023年博士学位论文获得“magna cum laude”(优秀)成绩
2. 2017年获大连理工大学优秀硕士学位论文
3. 2014年获优秀毕业生荣誉
代表性成果：
1.Shikun Li, Okikiola Olaniyan, Lenard L. Carroll, Marcus Bäumer, Lyudmila V. Moskaleva. Catalytic Activity of 1D Chains of Gold Oxide on a Stepped Gold Surface from Density Functional Theory. Phys. Chem. Chem. Phys. 2022, 24, 28853-28863.
2.Jiexin Zhu, Shikun Li, Zechao Zhuang, Shan Gao, Xufeng Hong, Xuelei Pan, Ruohan Yu, Liang Zhou, Lyudmila V. Moskaleva, and Liqiang Mai, Ultrathin Metal Silicate Hydroxide Nanosheets with Moderate Metal–Oxygen Covalency Enables Efficient Oxygen Evolution. Energy Environ. Mater., 2022, 5, 231-237.
3.Rongrong Zhao, Shikun Li, Lixin Bi, Qiang Fu, Hong-Zi Tan, Ming Wang, Hongyou Cui, Enhancement of p-Xylene Selectivity in the Reaction between 2,5-Dimethylfuran and Ethanol over Ammonium Fluoride Modified ZSM-5 Zeolite. Catal. Sci. Technol., 2022, 12, 2248-2256.
4.Yong Li, Shikun Li, Marcus Bäumer, Lyudmila V. Moskaleva, Transient Au–CO Complexes Promote the Activity of an Inverse Ceria/Gold Catalyst: An Insight from Ab Initio Molecular Dynamics. J. Phys. Chem. C, 2021, 125(48), 26406-26417.
5.Shikun Li, Yong Li, Marcus Bäumer, Lyudmila V. Moskaleva, Assessment of PBE+ U and HSE06 Methods and Determination of Optimal Parameter U for the Structural and Energetic Properties of Rare Earth Oxides. J. Chem. Phys. 2020, 153, 164710.
6.Shihan Li, Zhenchao Zhao, Shikun Li, Youdong Xing, Weiping Zhang, Aluminum Distribution and Bronsted Acidity of Al-Rich SSZ-13 Zeolite: A Combined DFT Calculation and Solid-State NMR Study. Acta Physico-Chimica Sinica, 2020, 36(4), 1903021
7.Yong Li, Shikun Li, Marcus Bäumer, Elena A. Ivanova-Shor, and Lyudmila V. Moskaleva, What Changes on the Inverse Catalyst? Insights from Co Oxidation on Au-Supported Ceria Nanoparticles using Ab Initio Molecular Dynamics. ACS Catal., 2020, 10, 3164-74.
8.Zhiquan Lang, Zechao Zhuang, Shikun Li, Lixue Xia, Yan Zhao, Yunlong Zhao, Chunhua Han, and Liang Zhou, Mxene Surface Terminations Enable Strong Metal–Support Interactions for Efficient Methanol Oxidation on Palladium. ACS Appl. Mater. Interfaces, 2020, 12, 2400-06.
9.Min Wang, Zhuqing Wang, Xiaohong Zhou, Shikun Li, Efficient Removal of Heavy Metal Ions in Wastewater by Using a Novel Alginate-EDTA Hybrid Aerogel, Appl. Sci., 2019, 9(3), 547.
10.Rongrong Zhao, Zhenchao Zhao, Shikun Li, Andrei-Nicolae Parvulescu, Ulrich Müller, and Weiping Zhang, Excellent Performances of Dealuminated H-Beta Zeolites from Organotemplate-Free Synthesis in Conversion of Biomass-Derived 2,5-Dimethylfuran to Renewable P-Xylene. ChemSusChem, 2018, 11, 3803-11.
11.Laxman Kankate, Thorben Hamann, Shikun Li, Lyudmila V. Moskaleva, Armin Gölzhäuser, Andrey Turchanin, Petra Swiderek, Tracking Down the Origin of Peculiar Vibrational Spectra of Aromatic Self-Assembled Thiolate Monolayers, Phys. Chem. Chem. Phys., 2018, 20(47), 29918-29930.
12. Xiaojun Li, Shikun Li, Investigations of Electronic and Nonlinear Optical Properties of Single Alkali Metal Adsorbed Graphene, Graphyne and Graphdiyne Systems by First-Principles Calculations. J. Mater. Chem. C, 2019,7, 1630-1640.
13.Rongrong Zhao, Zhenchao Zhao, Shikun Li, Weiping Zhang, Insights into the Correlation of Aluminum Distribution and Brönsted Acidity in H-Beta Zeolites from Solid-State NMR Spectroscopy and DFT Calculations, J. Phys. Chem. Lett., 2017, 2323-2327.
14.Shikun Li, Zhenchao Zhao, Rongrong Zhao, Danhong Zhou, Weiping Zhang, Aluminum Location and Acid Strength in an Aluminum-Rich Beta Zeolite Catalyst: A Combined Density Functional Theory and Solid-State NMR Study, ChemCatChem, 2017, 9(8), 1494-1502.
