Research Fields:
Computational materials science, Computational chemistry
Research Interests:
功能材料计算设计与表征
纳米催化
低维纳米材料电子性质、磁性质、光学性质及其调控的理论研究
EDUCATION & Professional Experiance
2019/09–至今，厦门大学，物理科学与技术学院，副教授
2015/09–2019/08，厦门大学，物理科学与技术学院，助理教授
2015/03–2015/08，瑞典皇家工学院生物工程学院，理论化学与生物系，博士后
2011/09–2015/03，瑞典皇家工学院生物工程学院，理论化学与生物系，博士
2008/09–2011/06，厦门大学，材料科学与工程系，硕士
2004/09–2008/06，厦门大学，材料科学与工程系，学士
RESEARCH PROJECT:
二维碳基拓扑材料的电催化性能的理论研究，中央高校基本科研业务费专项资金，主持，2024-2025
二维氮掺杂碳基纳米单层诱导磁性与催化性能的原子级调控研究，国家自然科学基金委员会面上项目，主持，2020-2024
碳基小分子催化定向转化及外场与表界面效应的多尺度全程模拟研究，国家自然科学基金委员会重点项目，参与，2020-2024
二维纳米材料限域单原子催化剂的理论研究，中央高校基本科研业务费专项资金，主持，2019-2021
原子分散负载金属催化剂催化低碳烷选择脱氢机制的理论研究，国家自然科学基金委员会青年项目，主持，2018-2020
SELECTED PUBLICATION LIST:
1. Yaowei Xiang, Yimei Fang*, Ruotong Zhang, Meijie Wang, Zi-Zhong Zhu, Shunqing Wu, Xinrui Cao*, Room-temperature ferromagnetism in a β'-FeB monolayer with pentacoordinate boron. Phys. Rev. B 2025, 111 (10), 104406.
2. Yaowei Xiang, Meijie Wang, Yuxing Lin, Yaxin Zhao, Shunqing Wu, Yang Sun, Zi-Zhong Zhu, Xinrui Cao*, Theoretical Investigation of Two-Dimensional FeC4 Structures with Surface Van Hove Singularity for Electrochemical Nitric Oxide Reduction Reaction. J. Phys. Chem. Lett. 2025, 16 (2), 475-482
3. Chaozhi Wang, Shuqi Dai, Kaihang Wu, Shuchang Liu, Jingqin Cui, Jingqin Yu Shi, Xinrui Cao*, Qiulong Wei, Xiaoliang Fang*, Nanfeng Zheng, Highly Stable Sodium Metal Batteries Enabled by Manipulating the Fluorinated Organic Components of Solid-Electrolyte-Interphase，Adv. Energy Mater. 2024, 2402711.
4. Bin Han#, Xinrui Cao#, Xingfa Liu#, Kai Chen, Liangping Xiao, Qingchi Xu*, Shunqing Wu*, and Jun Xu*, From Bulk to Nanosheet: How Tellurene Can Influence the Performance of Li-S Batteries on Both Electrodes. Adv. Funct. Mater. 2024, 2415782.
5. Meijie Wang, Yaowei Xiang, Yuxin Lin, Yang Sun, Zi-Zhong Zhu, Shunqing Wu, and Xinrui Cao*, p–d Orbital coupling in silicon-based dual-atom catalysts for enhanced CO2 reduction: insight into electron regulation of active center and coordination atoms. J. Mater. Chem. A 2024, 12 (46), 31902-31913.
6. Yaowei Xiang, Wengeng Chen, Meijie Wang, Zi-Zhong Zhu, Shunqing Wu, and Xinrui Cao*, 2D-Mn2C12: An Optimal Electrocatalyst with Nonbonding Multiple Single Centers for CO2-to-CH4 Conversion, ACS Appl. Mater. Interfaces 2024, 16 (18), 23199–23208.
7. Meijie Wang; Yaowei Xiang; Wengeng Chen; Shunqing Wu; Zi-Zhong Zhu; Xinrui Cao*, SiFeN6-graphene: A promising dual-atom catalyst for enhanced CO2-to-CH4 conversion. Appl. Surf. Sci. 2024, 643, 158724.
8. Lei Fang, Xinrui Cao*, and Zexing Cao*, Chemical Bonding and Activity of Atomically Dispersed Silicon in Two- and Three-Dimensional Materials. J. Phys. Chem. Lett. 2023, 14, 49, 11125–11133
9. Wengeng Chen, Yaowei Xiang, Zepeng Wu, Meijie Wang, Yimei Fang, Zi-Zhong Zhu, Shunqing Wu, Xinrui Cao*, NiB monolayer: A topological metal with high NORR electrocatalytic performance, Appl. Surf. Sci. 2023, 637, 157887
10. Denghui Ma; Xinrui Cao*; Zexing Cao*, Selective Oxidation of CH4 to CH3OH by Transition-Metal Single-Atom-Embedded N-Doped Graphene Catalysts with Oxidants N2O and O2: Oxygen Adsorption Energy as an Activity Descriptor. J. Phys. Chem. C 2023, 127 (12), 5800-5809.
11. Zhen Xie#, Xin-Rui Cao#, Li Wang, Hai-Zhen Yu, Chuan-Kui Wang, Guangjun Tian, Yi Luo, and Sai Duan*, Exploiting the Momentum Distribution in Atomically Confined Plasmonic Fields by Inelastic Scatterings, J. Phys. Chem. Lett. 2023, 14 (2), 363-369.
12. Yang Liu, Jinmeng Li, Xinrui Cao*, Xin Wei, Jingyuan Cao, Kexin Lin, Yueying Zhou, Yuejie Ai*，Hydrogenated Si-doped g-C3N4: Promising electrocatalyst for CO2 capture and conversion, Appl. Surf. Sci. 2023, 614, 156195.
13. Xinrui Cao*; Yaowei Xiang; Shunqing Wu; Zi-Zhong Zhu; Li, Xiao-Fei Li*, Selective spin injection of g-SiC6 monolayer for dioxygen activation. Appl. Surf. Sci. 2023, 613, 155911.
14. Yue Zhang, Xinrui Cao*, Zexing Cao*, Unraveling the Catalytic Performance of the Nonprecious Metal Single-Atom-Embedded Graphitic s-Triazine-Based C3N4 for CO2 Hydrogenation. ACS Appl. Mater. Interfaces 2022, 14 (31), 35844-35853.
15. Yaowei Xiang; Lei Li; Yameng Li; Zi-Zhong Zhu; Shunqing Wu; Xinrui Cao*, High-density Fe single atoms anchored on 2D-Fe2C12 monolayer materials for N2 reduction to NH3 with high activity and selectivity. Appl. Surf. Sci. 2022, 602, 154380.
16. Yang Liu; Xinrui Cao*; Su Zhang; Jingyuan Cao; Anrui Zhang; Sai Zhang; Peifeng Su; Yuejie Ai*, High-efficiency and selective capture of nitric oxide by fluorine-modified carbon nitride: A DFT investigation, Appl. Surf. Sci. 2022, 593, 153353.
17. Honghong Liu#, Xinrui Cao#, Liang-Xin Ding*, Haihui Wang*, Sn-Doped Black Phosphorene for Enhancing the Selectivity of Nitrogen Electroreduction to Ammonia, Adv. Funct. Mater. 2022, 32(19), 2111161.
18. Fengxiang Zhang, Haixia Liu, Furong Tao, Xijun Wang, Xinrui Cao*, Wei Hu*, Tunable Electric and Magnetic Properties of Transition Metal@NxCy-Graphene Materials by Different Metal and Defect Types, Chem. Asian J. 2021, 16 (20), 3230-3235.
19. Jiacai Shen, Feng Zheng, Shaoxian Wang, Zi-Zhong Zhu, Shunqing Wu, Xiao-Fei Li*, Xinrui Cao*, and Yi Luo First-Principles Observation of Bonded 2D B4C3 Bilayers, ACS Omega 2021, 6 (20), 13218-13224.
20. Xinrui Cao*, Jiacai Shen, Xiao-Fei Li*, and Yi Luo， Spin Polarization-Induced Facile Dioxygen Activation in Boron-Doped Graphitic Carbon Nitride, ACS Appl. Mater. Interfaces 2020, 12 (47), 52741-52748.
21. Lei Fang, Caiyun Zhang, Xinrui Cao*, Zexing Cao*, Tackling the Inertness of CO2: Facile Activation and Electroreduction on the Metal-Free SiN4C4 Monolayer Sheet, J. Phys. Chem. C 2020, 124 (34), 18660-18669.
22. Lei Wu, Xinrui Cao*, Shunqing Wu, Yong Yang, Zi-Zhong Zhu*, Ab initio calculations on the electronic structures and electrochemical properties of LiVO2 and NaVO2, J. Solid State Chem. 2020, 288, 121383.
