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[1] Xiaolong Wang, Ruge Quhe, Yusong Zhi, Zeng Liu, Yuanqi Huang, Xianqi Dai*, Yanan Tang, Zhenping Wu, Weihua Tang*, The electronic structure and magnetic property of the Mn doped β-Ga2O3, Superlattices and Microstructures 125 (2019) 330–337.
[2] Mingyu Zhao, Rumeng Zhao, Wei Li, Tianxing Wang, Yaqiang Ma, Xianqi Dai*, Mn-doped SnS2 nanostructure as a potential efficiency CO catalyst: A firstprinciples study, Applied Surface Science 471 (2019) 678–685.
[3] Xiaolong Wang, Ruge Quhe, Zeng Liu, Yusong Zhi, Yanan Tang*, Xianqi Dai*, Zhenping Wu, Weihua Tang*, Interfacial properties of two-dimensional graphene/ZrS2 and ScS2/ZrS2 contacts, Applied Surface Science 476 (2019) 778–788.
[4] Huifeng Chen, Zhengyu Bai, Xianqi Dai, Xiaoqiao Zeng, Zachary Cano, Xiaoxiao Xie, Mingyu Zhao, Matthew Li,He Wang, Zhongwei Chen, Lin Yang, and Jun Lu, In Situ Engineering of Intracellular Hemoglobin for Implantable High Performance Biofuel Cells, Angew. Chem. Int. Ed. 58(2019) 6663 –6668.
[5] Yanan Tang*, Weiguang Chen, Jincheng Zhou, Huadou Chai, Yi Li, Yingqi Cui, Zhen Feng, Xianqi Dai*, Mechanistic insight into the selective catalytic oxidation for NO and CO on co-doping graphene sheet: A theoretical study, Fuel 253 (2019) 1531–1544.
[6] Rumeng Zhao, Tianxing Wang*, Mingyu Zhao, Congxin Xia, Yipeng An, Shuyi Wei, Xianqi Dai, External electric field and strains facilitated nitrogen dioxide gas sensing properties on 2D monolayer and bilayer SnS2 nanosheets, Applied Surface Science 491 (2019) 128–137.
[7] Renyi Li, Xianqi Dai,* Zhen Feng, Yi Li, Mingyu Zhao, Jing Liu, Huiting Li, Yang Chen, Yaqiang Ma* and Yanan Tang *, Effect of toxic ligands on O2 binding to heme and their toxicity mechanism, Phys. Chem. Chem. Phys. 21 (2019), 14957.
[8] Zhen Feng, Yaqiang Ma, Yi Li, Renyi Li, Yanan Tang, Xianqi Dai*, Oxygen molecule dissociation on heteroatom doped graphdiyne, Applied Surface Science 494 (2019) 421–429.
[9] Zhen Feng, Yaqiang Ma*, Yi Li, Renyi Li, Jing Liu, Huiting Li, Yanan Tang*, Xianqi Dai*, Importance of heteroatom doping site in tuning the electronic structure and magnetic properties of graphdiyne, Physica E: Low-dimensional Systems and Nanostructures 114 (2019) 113590
[10] Zhen Feng, Yaqiang Ma*, Yi Li, Renyi Li, Jing Liu, Huiting Li, Yanan Tang*and Xianqi Dai*, Graphdiyne doped with sp-hybridized nitrogen atoms at acetylenic sites as potential metal-free electrocatalysts for oxygen reduction reaction,J. Phys.: Condens. Matter 31 (2019) 465201 (11pp).
[11] Zhen Feng, Renyi Li, Yaqiang Ma*, Yi Li, Dong Wei, Yanan Tang * and Xianqi Dai*, Molecule-level graphdiyne coordinated transition metals as a new class of bifunctional electrocatalysts for oxygen reduction and oxygen evolution reactions, Phys. Chem. Chem. Phys. 21(2019) ,19651,DOI: 10.1039/c9cp04068d
[12] Jing Liu, Ya-Qiang Ma, Ya-Wei Dai, Yang Chen,Yi Li, Ya-Nan Tang, and Xian-Qi Dai*，Electronic properties of size-dependent MoTe2/WTe2 heterostructure，Chin. Phys. B ., 28(10)( 2019) 107101 . doi: 10.1088/1674-1056/ab3b53
[13] Xiaolong Wang, Yangyang Wang, Ruge Quhe, Yanan Tang, Xianqi Dai, Weihua Tang, Designing strained C2N/GaTe(InTe) heterostructures for photovoltaic and photocatalytic application Journal of Alloys and Compounds 816 (2020) 152559
[14] Haiquan Zhang, Yanan Tang, Huadou Chai, Weiguang Chen, Mingyu Zhao and Xianqi Dai*，CO oxidation over BC3 nanosheet: a theoretical study. Mol. Phys., 2019, 117(2):125-135.
[15] Yanan Tang*, Jincheng Zhou, Weiguang Chen, Huadou Chai, Yi Li, Zhen Feng, Xianqi Dai*, Theoretical evaluation on single-atom Fe doped divacancy graphene for catalytic CO and NO oxidation by O2 molecules. Mol. Catal., 2019, 476:110524.
[16] Yanan Tang*, Haiquan Zhang, Jincheng Zhou, Weiguang Chen, Huadou Chai and Xianqi Dai*, Single-atom Pt on non-metal modified graphene sheets as efficient catalyst for CO oxidation. New J. Chem., 2019, 43:9555-9565.
[17] Yanan Tanga*, Weiguang Chen, Hongwei Zhang, Zigang Shen, Gao Zhao, Xianqi Dai*, Modulating the electronic structures and sensing properties of metal and non-metal atoms modified graphene sheets. Phys. E: Low-dimensional Systems and Nanostructures, 2019, 111:206-217.
[18] Yanan Tang*, Weiguang Chen, Bingjie Wu, Gao Zhao, Zhiyong Liu, Yi Li, and Xianqi Dai*, Formation Mechanism, Geometric Stability and Catalytic Activity of a Single Iron Atom Supported on N-Doped Graphene. Chem. Phys. Chem., 2019, 20(19):2506-2517.
[19] Yanan Tang*, Weiguang Chen, Huadou Chai, Gao Zhao, Yi Li, Dongwei Ma, and Xianqi Dai*, Metal and Non-metal Atoms Modified Graphene as Efficient Catalysts for CO Oxidation Reactions. J. Phys. Chem. C, 2019, 123(17):10926-10939.
[20] Weiguang Chen, Gao Zhao, Da Teng, Aizhong Qiu, Yanan Tang*, Xianqi Dai*, Formation, geometric properties, and surface activities of nSi clusters (n = 1-4) doped graphene as metal-free catalyst. Appl. Phys. A, 2019,125:634.
[21] Weiguang Chen, Gao Zhao, Bingjie Wu, Yanan Tang*, Da Teng & Xianqi Dai*, Theoretical study on the catalytic properties of single-atom catalyst stabilised on silicon-doped graphene sheets. Mol. Phys., 2019, 1-11.
[22] Weiguang Chen, Yanan Tang, Gao Zhao, Da Teng, Huadou Chai & Xianqi Dai*, Structural, electronic and catalytic performance of single-atom Fe anchored 3Si-doped graphene. Mol. Phys., 2019, 1-12.
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