李晓东，男，理学博士，副教授。主持国家级项目2项，省部级项目2项，厅级项目2项，发表SCI论文30余篇。代表性论文主要发表在International Journal of Hydrogen Energy、Journal of Materials Chemistry A、Physical Chemistry Chemical Physics、RSC Advances等国际重要期刊上，同时担任相关期刊的审稿人。

联系方式：xiaodongli@haut.edu.cn

个人主页

ORCID：https://orcid.org/0000-0001-5309-8230

Researchgate：https://webofscience.clarivate.cn/wos/author/record/CAH-6736-2022

一、主要研究方向

主要研究纳米多孔材料如金属有机骨架（MOFs）、共价有机骨架（COFs）、沸石分子筛（ZIFs）等的计算设计、修饰、改良，以及各种新能源气体、有毒有害气体、温室气体等在材料中的吸附与分离，材料构效关系的高通量模拟，以及机器学习在材料研究中的应用等，为相关实验提供理论指导和参考。

二、科研项目

1. 国家自然科学基金项目：面向储氢的三维共价有机骨架材料的分子设计与储氢机理研究、 11504088、主持。

2. 国家自然科学基金项目：基于拓扑导向的共价有机骨架材料设计与储氢机理的多尺度理论研究、11447142、主持。

3. 河南省科技攻关项目：面向氢气储存与分离的阴离子柱撑MOFs材料高通量筛选与机理研究、242102240064、主持。

4. 河南省科技攻关项目：面向能源和环境的共价有机骨架材料设计与气体吸附及筛分机理研究、202102210003、主持。

5. 河南省高等学校重点科研项目：新型多元MOFs材料高通量计算设计及其对有毒有害气体吸附分离性能研究、25B140010、主持。

6. 河南省高等学校重点科研项目：三维共价有机骨架材料的拓扑导向设计与储氢机理研究、16A140005、主持。

三、代表性学术论文

1. Li Xiao-Dong*, Liu Cheng-Xiang, Xie Yan-Yu, Feng Shi-Quan, Liu Xiu-Ying. Machine-learning- assisted high-throughput computational study of CH₄/H₂ adsorption and separation in anion-pillared MOFs. Int J Hydrogen Energy, 2025, 116, 530-543.

2. Xiao-Dong Li*, Yan-Yu Xie, Peng-hui Yang, Xiao-Yu Huang, Xiu-Ying Liu. Computational study on adsorption and separation of H₂/CH₄/CO₂ in double-walled metal-dipyrazole frameworks. Mater Today Commun, 2025, 42: 111228.

3. Xiao-Dong Li*, Yan-Yu Xie, Hui-Dong Zhang, Xiao-Yu Huang, Xiu-Ying Liu. Computational design of novel highly connected COFs for CH₄/H₂ adsorption and separation. Mater Today Commun, 2024, 40: 109557.

4. Yan-Yu Xie, Xiao-Dong Li*, Hui-Dong Zhang, Xiu-Ying Liu, and Jun-Fei Wang. Evaluation and screening of multivariate metal-organic frameworks for hydrogen storage. Int J Hydrogen Energy, 2024, 87: 1356-1366.

5. Hui-Dong Zhang, Xiao-Dong Li*, Yan-Yu Xie, Peng-Hui Yang, and Jing-Xin Yu. High throughput screening of pure silica zeolites for CF₄capture from electronics industry gas. Phys Chem Chem Phys, 2024, 26(15): 11570-11581.

6. Xiao-Dong Li*, Yao-Dong Wang, Feng Guo, Shi-Quan Feng, Xiu-Ying Liu, Jiao-Nan Yuan, Zheng Chena, Computer-aided design of high-connectivity covalent organic frameworks as CH₄/H₂ adsorption and separation media, Int J Hydrogen Energy, 2023, 48(34): 12753-66.

7. Lu-Ying Bian, Xiao-Dong Li*, Xiao-Yu Huang, Peng-hui Yang, Yao-Dong Wang, Xiu-Ying Liu, Zheng Chen, Molecular simulation on hydrogen storage properties of five novel covalent organic frameworks with the higher valency, Int J Hydrogen Energy, 2022, 47, 29390-29398.

8. Xiao-Dong Li*, Peng-hui Yang, Xiao-Yu Huang, Xiu-Ying Liu, Jing-Xin Yu, Zheng Chen, Computational simulation study on adsorption and separation of CH₄/H₂ in five higher-valency covalent organic frameworks, Mater Today Commun, 2022, 33, 104374.

9. Xiao-Dong Li*, Yan Zhang, Jing-Hua Guo, Shi-Qiang Yu, Da-Wei Du, Computer-aided prediction of structure and hydrogen storage properties of tetrakis(4-aminophenyl)silsesquioxane based covalent-organic frameworks, Int J Hydrogen Energy, 2019.02.26, 44(16): 8357~8364.

10. Li Xiao-Dong*, Cheng Xin-Lu, Predicting the structural and electronic properties of two- dimensional single layer boron nitride sheets. Chem Phys Lett, 2018, 694: 102-106.

11. Li Xiao-Dong*, Feng Shi-Quan, Guo Feng, Liu Xiu-Ying, Yu Jing-Xin, Hou Zhi-Wei. Predicting 1,3,5,7-tetrakis(4-aminophenyl)adamantine based covalent-organic frameworks as hydrogen storage materials. RSC Adv, 2016, 6(26): 21517-21525.

12. Li Xiao-Dong*, Hua-Ping Zang, Jun-Tao Wang, Jun-Fei Wang, Hong Zhang, Design of tetraphenyl silsesquioxane based covalent-organic frameworks as hydrogen storage materials. J. Mater. Chem. A, 2 (43), 18554-18561, 2014.

13. Li Xiao-Dong*, Jing-hua Guo, Hong Zhang, Yong-Jian Tang, Xin-Lu Cheng, Xiu-Ying Liu, Design of 3D 1,3,5,7-tetraphenyladamantane-based covalent organic frameworks as hydrogen storage materials. RSC Adv, 4(47), 24526-24532, 2014.