姓名
曹昕睿

职称
副教授

办公室
物理楼 563

Email
xinruicao@xmu.edu.cn

个人主页
科研组网站

研究领域
功能材料计算设计与表征、
纳米催化与单原子催化的理论研究、
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

教育和工作经历
2019/09–----至今，厦门大学，物理科学与技术学院物理学系，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

代表性文章或专著
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

科研基金
1、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, 国家自然科学面上项目，2021-2024，项目负责人
2、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，国家自然科学青年基金，2018-2020，项目负责人
3、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项目，2019-2021，项目负责人
4、新型硅基金刚石结构材料的设计及其性质的理论研究，中央高校基本科研业务费项目，2016-2018，项目负责人
5、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，国家自然科学基金重点项目，2010-2024，参与
6、氧化物固态电解质/电极界面特性与形成机制的计算研究，国家自然科学基金面上基金项目，2019-2022，参与

任教课程
大学物理 C