代表性文章或专著
1. 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.
2. Qingfei Zhang, Zhensong Qiao, Xinrui Cao, Baihua Qu, Jin Yuan, Tian-E Fan, Hongfei Zheng, Jinqing Cui, Shunqing Wu, Qingshui Xie, Qingshui Xie, Rational integration of spatial confinement and polysulfide conversion catalysts for high sulfur loading lithium-sulfur batteries, Nanoscale Horiz. 2020, 5 (4), 720-729.
3. Yuejie Ai, Yang Liu, Yingzhong Huo, Chaofeng Zhao, Lu Sun, Bing Han, Xinrui Cao, and Xiangke Wang, Insights into the adsorption mechanism and dynamic behavior of tetracycline antibiotics on reduced graphene oxide (RGO) and graphene oxide (GO) materials, Environ. Sci.: Nano, 6, (2019), 3336-3348.
4. Xiao-Fei Li*; Wei-Wei Yan; Jia-Rui Rao; Dong-Xue Liu; Xiang-Hua Zhang; Xinrui Cao; and Yi Luo, Ultrahigh conductivity of graphene nanoribbons doped with ordered nitrogen. Nanoscale Adv., 1, (2019), 4359-4364.
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. Jiangli Wang, Xinrui Cao, Lei Fang, Xueqiu You*, Kester Wong, Shuohui Cao, Chi Xiao, Shuhui Cai, Yuqing Huang, Xiaoping Zhang, and Zhong Chen*, MoS2 nanoflower supported Pt nanoparticle as an efficient electrocatalyst for ethanol oxidation reaction. Int. J. Hydrog. Energy, 44, (2019), 16411-16423.
8. 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.
9. 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.
10. 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.
11. 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.
12. 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.
13. 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.
14. 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.
15. 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.
16. 方磊, 孙铭骏, 曹昕睿*, 曹泽星*, 类单晶硅结构Si(C≡C-C6H4-C≡C)4新材料的力学与光学性质：第一性原理研究, 物理化学学报, 34 (3), (2018), 296-302.
17. 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.
18. 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.
19. 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.
20. Xinrui Cao, Insight into Mechanism and Selectivity of Propane Dehydrogenation over the Pd-Doped Cu(111) Surface, RSC Advances, 6 (2016), 65524-32.
21. 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 Applied Materials & Interfaces, 8 (2016), 16551-54.
22. Wenhui Zhong, Jinxia Liang, Wei Hu, Xinrui Cao, Chuanyi Jia, and Jun Jiang*, The O, Oh and Ooh-Assisted Selective Coupling of Methanol on Au-Ag(111), Phys. Chem. Chem. Phys., 18 (2016), 9969-78.
23. Weihua Wu, Shaobing Tang*, Junjing Gu, Xinrui Cao, Realizing Semiconductor to Metal Transition in Graphitic ZnO and MoS2 Nanocomposite with External Electric Field, RSC Adv., 5 (2015) 99153
24. 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
25. Xinrui Cao, Yi Luo*, Study of the Electronic and Optical Properties of Hybrid Triangular (BN)xCy Foams, J. Phys. Chem. C, 118 (2014) 22181
26. 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
27. 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
