2019.9-present：Associate Professor   Department of Physics, Xiamen University
2015.9-2019.8 ：Assistant Professor   Department of Physics, Xiamen University
2015.3-2015.8 ：Postdoctoral Fellow  School of Biotechnology, Royal Institute of Technology, Stockholm, Sweden
2011.9-2015.3 ：Degree of Ph. D.  School of Biotechnology, Royal Institute of Technology, Stockholm, Sweden
2008.9-2011.6：Degree of M. En.  Department of Materials Science and Engineering, Xiamen University
2004.9-2008.6： Degree of B. Eng.  Department of Materials Science and Engineering, Xiamen University

1.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.
2.Lei Li, Rao Huang, Xinrui Cao, Yuhua Wen, Computational screening of efficient graphene-supported transition metal single atom catalysts toward the oxygen reduction reaction, J. Mater. Chem. A 2020, 8 (37), 19319-19327.
3.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.
4.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.
5.Lei Wu, Xinrui Cao*, Wei Hu, Yongfei Ji, Zi-Zhong Zhu, and Xiao-Fei Li*, Improving the Oxygen Reduction Reaction Activity of FeN4-Graphene via Tuning Electronic Characteristics. ACS Appl. Energy Mater. 2, (2019), 6634-6641
6.Wei-Wei Yan, Xiao-Fei Li*, Xiang-Hua Zhang, Xinrui Cao*, and Mingsen Deng, Family- dependent magnetism in atomic boron adsorbed armchair graphene nanoribbons. J. Mater. Chem. C, 7, (2019), 6241-6245.
7.Zhi-Ang Jia, Xiao-Fei Li*, Xinrui Cao*, Xiang-Hua Zhang, and ZhiyongWang, Perfect spin-filtering in p-aminophenol functionalized zigzag graphene nanoribbons: The role of sp3 hybridized nitrogen. Phys. Lett. A, 383, (2019), 2093-2096.
8.Wei Hu#, Xinrui Cao#, Yujin Zhang#, Tianduo Li, Jun Jiang, and Yi Luo Tunable Single-Photon Emission by Defective Boron-Nitride Nanotubes for High-Precision Force Detection, J. Phys. Chem. C, 123 (14), (2019), 9624-9628.
9.Lei Fang, Xinrui Cao*, Zexing Cao* Covalent organic framework with high capacity for the lithium ion battery anode: Insight into intercalation of Li from first-principles calculations, J. Phys.-Condes. Matter, 31 (20), (2019), 205502.
10.Xinrui Cao, Xiao-Fei Li, Wei Hu*, Tunable Electronic and Magnetic Properties of Graphene-Embedded Transition Metal-N4 Complexes: Insight From First-Principles Calculations, Chem-Asian J, 13 (21), (2018), 3239-3245.
11.Yixu Xu; Xinrui Cao*; Linhan Xu, Jianhua Zhang, Shunqing Wu; Zi-Zhong Zhu*, Electronic Properties of Vanadium Atoms Adsorption on Clean and Graphene-Covered Cu(111) Surface, Nanoscale Res. Lett. , 13 (1), (2018), 199.
12.Ming-Jun Sun, Xinrui Cao*, and Zexing Cao*, Stabilization of planar tetra-coordinate silicon in a 2D-layered extended system and design of a high-capacity anode material for Li-ion batteries, Nanoscale, 10 (22), (2018), 10450-10458.
13.Yixu Xu; Xinrui Cao*; Linhan Xu; Feng Zheng; Shunqing Wu; Zi-Zhong Zhu*, Silicene adsorption on the bismuth-passivated surface: A first-principles study, Mater. Chem. Phys. 216, (2018), 8-13.
14.Wei Hu, Xinrui Cao*, Monitoring Reaction Paths Using Vibrational Spectroscopies: The Case of the Dehydrogenation of Propane toward Propylene on Pd-Doped Cu(111) Surface, Molecules, 23 (2018) 126.
15.Dongying Shi, Rui Zheng, Ming-Jun Sun, Xinrui Cao, Chun-Xiao Sun, Chao-Jie Cui, Chun-Sen Liu, Junwei Zhao, and Miao Du, Semiconductive Copper(I)–Organic Frameworks for Efficient Light-Driven Hydrogen Generation Without Additional Photosensitizers and Cocatalysts, Angew. Chem. Int. Ed., 56 (2017), 1-6.
16.Gao-Feng Chen#, Xinrui Cao#, Shunqing Wu, Xingye Zeng, Liang-Xin Ding*, Min Zhu, and Haihui Wang*, Ammonia Electrosynthesis with High Selectivity under Ambient Conditions Via a Li+ Incorporation Strategy, J. Am. Chem. Soc., 139 (2017), 9771-74.
17.Xinrui Cao*, Xiao-Fei Li, and Zi-Zhong Zhu, Superlight and Superflexible Three-Dimensional Semiconductor Frameworks A(X≡Y)4 (A=Si, Ge; X/Y=C, B, N) with Tunable Optoelectronic and Mechanical Properties from First-Principles. Chem-Asian J, 12 (2017), 804-810.
18.Xinrui Cao, Insight into Mechanism and Selectivity of Propane Dehydrogenation over the Pd-Doped Cu(111) Surface, RSC Advances, 6 (2016), 65524-32.
19.Ming-Jun Sun, Xinrui Cao*, and Zexing Cao*, Si(C≡C)4-Based Single-Crystalline Semiconductor: Diamond-Like Superlight and Superflexible Wide-Bandgap Material for the UV Photoconductive Device, ACS Appl. Mater. Interfaces, 8 (2016), 16551-54.
20.Xinrui Cao, Yongfei Ji, Yi Luo*, Dehydrogenation of Propane to Propylene by a Pd/Cu Single-Atom Catalyst: Insight from First-Principles Calculations, J. Phys. Chem. C, 119 (2015) 1016
21.Xinrui Cao, Yi Luo*, Study of the Electronic and Optical Properties of Hybrid Triangular (BN)xCy Foams, J. Phys. Chem. C, 118 (2014) 22181
22.Xinrui Cao, Yongfei Ji, Wei Hu, Yi Luo*, Feasible Catalytic Strategy for Writing Conductive Nanoribbens on a Single Layer Graphene Fluoride, J. Phys. Chem. C, 118 (2014) 22643
23.Xinrui Cao, Qiang Fu, Yi Luo*, Catalytic Activity of Pd-doped Cu Nanoparticles for Hydrogenation as a Single-Atom-Alloy Catalyst, Phys. Chem. Chem. Phys., 16 (2014) 8367

National Natural Science Foundation of China (Grant No. 22073076): Theoretical Study of Atomic Manipulation of Catalytic Performance and Magetic Induction for Two-dimensional Nitrogen-doped Carbon-based Monolayers
Fundamental Research Funds for the Central Universities (Grant No. 20720160014):Theoretical Study on the Structural and Electronic and Mechanical Properties of New Type of Silicon-based Diamond-Like Materials  
Fundamental Research Funds for the Central Universities (Grant No. 20720190052):Theoretical studies on the two-dimensional nanomaterials confined single atom for catalysis
National Natural Science Foundation of China (Grant No. 21703178): Theoretical Study of Selective Dehydrogenation of Light Alkanes by Supported Atomically Dispersed Metallic Catalysts  
National Natural Science Foundation of China (Grant No. 21933009): Multiscale Simulation Study of Selective Catalytic Conversions of Carbon-based Small Molecules and their Regulating Mechanisms

Physics C