本课题组运用物理学基本原理、数据库分析及机器学习技术开展新材料的模拟与设计，包括储氢材料、电池材料、热电材料、CO₂转化材料、团簇组装材料。已在PNAS、 PRL、 JACS、 AngewChem、Adv.Energy Mater.、ACS Cataysis、Chem.Rev. 等期刊上发表论文280余篇，被引12000余次。成果被选入杂志封面、被APS News、Sicence News等多种媒体所报道。该课题组首次把量子拓扑材料应用于电池领域，首次成功预言了CrI₃二维结构的稳定性和铁磁性、氟化BN二维结构所诱导的磁性，氢化石墨烯所产生的磁性、锂化MOS₂所引起的结构相变并为实验所证实。 

P. Jena and Q. Sun (Eds.), Superatoms: Principles, Synthesis, and Applications (Wiley 2022).

Q. Sun, Y.W. Li, and H. M. Shen, Theory and Research Progress of CO₂ Conversion (Science Press 2022, Beijing), in Chinese.

P. Jena, A. Kanadalam, and Q. Sun (Eds.), Materials Issues in a Hydrogen Economy (World Scientific Press 2009).

Z. J. Deng, Q. Sun, Q. Wang, J. Li, Y-P. Liang, and Z-Y. Liu, Ultrafine Particles and Their Aggregates (South-West University Press 1998, Chongqing), in Chinese.

Z. J. Deng, Q. Sun, and Q. Wang, Ultrafine Particles and Fractals (South-West University Press 1993, Chongqing), in Chinese.

Organizer of “Theory and Simulation in Energy and Fuel Production and Utilization”, Division of Energy and Fuel”, 244^th ACS meeting, Aug. 19-22, 2012，Philadelphia, USA.

Organizer of “International Symposium on Nanostructures and Their Applications in Renewable Energy”, Oct.24-27, 2013, Beijing.

Co-organizer of “In Silico Materials Chemistry,” MRS Meeting, Nov.27-Dec.2, 2016，Boston, USA.

Co-organizer of “Computational Approaches in Design of Ceramics for Energy Applications”, Aug 30-Sept.4, 2015, Jeju, Korea.

Associate Editor (2009-2015), Journal of Renewable and Sustainable Energy (JRSE), Sponsored by AIP.

Board Member: National Materials and Devices Network:   http://www.chinamaterial.org.cn/page/html/about.php

Board Member: Computational Materials Science Branch of Chinese Materials Research Society: http://www.ccmrs.cn

Editorial Board Member:  Materials Science and Nanotechnology

Editorial Board Member:  Annals of Materials Science & Engineering

Board Member: China Association for Hydrogen Energy

****研究新闻****

https://www.chemistryviews.org/details/ezine/5455551/Phthalocyanine-based_Nanocages.html

http://pkunews.pku.edu.cn/xwzh/2009-04/21/content_145009.htm

http://pkunews.pku.edu.cn/xwzh/2009-09/04/content_156528.htm

http://pkunews.pku.edu.cn/xwzh/2010-02/06/content_167968.htm

http://pkunews.pku.edu.cn/xwzh/2017-01/16/content_296594.htm

https://www.aps.org/publications/apsnews/200905/marchmeeting.cfm

https://phys.org/news/2011-11-hydrogen-storage-material.html

http://www.china-nengyuan.com/tech/103802.html

https://mp.weixin.qq.com/s/n1o9z0wepvUzRCBRSvKLSg

https://science.sciencemag.org/content/352/6284/437/tab-e-letters

1. Superatoms (Wiley)

Delivering an insightful and exciting exploration of an emerging subfield in cluster science, superatomic clusters and cluster assembled materials; presenting discussions of the fundamentals of superatom chemistry and their application in catalysis, energy, materials science, and biomedical sciences; covering electron-counting rules, ferroelectrics, electrolyte,  thermoelectrics  clusters for CO₂ activation and conversion.

2. CO₂电催化转化 （科学出版社 2022）

本书系统地阐述了二氧化碳电催化转化的理论方法与前沿研究进展：从交换关联泛函的选取到电催化中的热力学模型、过渡态搜索、微动力学模拟和机器学习；从超碱原子团簇、超卤原子团簇和电子化合物对CO₂的活化到金属电极、多相电催化剂、单原子催化剂和量子拓扑材料对CO₂的催化转化；从标度关系到副反应抑制；从单碳产物到多碳产物，多个领域交叉融合。本书可供从事材料科学、能源科学、碳中和研究的科技工作者阅读，也可作为这些领域的高年级本科生、研究生以及大学教师的参考书。

3. Recent Advances in Topological Quantum Anode Materials for Metal-Ion Batteries

https://doi.org/10.1016/j.jpowsour.2022.231655

4. Cluster-Based 3D Porous Topological Metal as Battery Anode Material

https://pubs.acs.org/doi/full/10.1021/acs.jpclett.0c03709

5. Cover on CPC

Cu Atomic Chain Supported on Graphene Nanoribbon for Effective Conversion of CO₂ to Ethanol                    

ChemPhysChem, 2020, 21,1741

https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cphc.202000672

6. Cover on JMCA 

Discovery of a high-pressure phase of rutile-like CoO₂ and its potential as a cathode material

J. Mater. Chem. A, 2018, 6, 18449

https://pubs.rsc.org/en/content/articlehtml/2018/ta/c8ta05840g

7. Cover on JPCC

Edge-State-Enhanced CO2 Electroreduction on Topological Nodal-Line Semimetal Cu₂Si Nanoribbons

J. Phys. Chem. C, 2019, 123, 2837−2842

https://pubs.acs.org/doi/10.1021/acs.jpcc.8b08871

8. Cover on PCCP 

Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers

Phys. Chem. Chem. Phys., 2016, 18, 8777

https://pubs.rsc.org/en/Content/ArticleLanding/CP/2016/C5CP04835D

9. Cover on JCP 

Electronic structures and bonding of graphyne sheet and its BN analog

J. Chem. Phys., 134, 174701 (2011)

https://aip.scitation.org/doi/10.1063/1.3583476

10. Cover on FOP

11. Hydrogen storage

12. Hydrogen storage in nanomaterials

13. Hydrogen storage in porous materials