5*  Photoexcited charge carrier behaviors in solar energy conversion systems
     from theoretical simulations
     Wei Wei,Baibiao Huang,Ying Dai 
     WIREs Computational Molecular Science,10,e1441,2020                   (Invited review)

4*  Ferromagnetic Dual Topological Insulator in Two-Dimensional Honeycomb Lattice

     Hao Wang, Ning Mao, Chengwang Niu, Shiying Shen,Mike Whangbo, Baibiao Huang and Ying Dai

     Materials Horizons, 7, 2431, 2020 

3*. Antiferromagnetic Topological Insulator with Nonsymmorphic Protection in Two Dimensions

     Chengwang Niu, Hao Wang, Ning Mao, Baibiao Huang, Yuriy Mokrousov, and Ying Dai
     Physical Review Letters 124, 066401，2020

2*. Self-doped p–n junctions in two-dimensional In₂X₃ van der Waals materials
     Rui Peng , Yandong Ma , Shuai Zhang , Baibiao Huang , Liangzhi Kou and Ying Dai
     Materials Horizons, 7, 504-510，2020  （高被引论文）

1*. Holey graphitic carbon nitride (g-CN) supported bifunctional single atom
     electrocatalysts for highly efficient overall water splitting
     Xingshuai Lv，Wei Wei，Hao Wang，Baibiao Huang，Ying Dai
     Applied Catalysis B: Environmental，264, 118521,2020 (高被引论文）

 

[35] Antiferromagnetic Topological Insulator in Stable Exfoliated Two-Dimensional Materials

       Ning Mao, Hao Wang, Xiangting Hu, Chengwang Niu, Baibiao Huang, and Ying Dai
       Physical Review B 102（11）, 115412,2020

[34] Two-dimensional valleytronics in single-layer t-ZrNY (Y = Cl, Br) predicted from 
       first-principles.
       Zhang, T., Ma, Y. D.*, Xu, X. L., Lei, C. A., Huang, B. B., Dai, Y.*
        J. Phys. Chem. C 124, 20598，2020

[33] Electronic properties of Janus MXY/graphene (M = Mo, W; X not equal Y = S, Se)
       van der Waals structures: a first-principles study
       Yu, Shiqiang; Wei, Wei; Li, Fengping; Huang, Baibiao ;  Dai, Ying
        Physical Chemistry Chemical Physics,22(44),25675-25684, 2020

[32] Highly effective and selective molecular nanowire catalysts for hydrogen
       and ammonia synthesis
       Wu, Qian; Peng, Rui; Huang, Baibiao ; Kou, Liangzhi ;Dai, Ying; Ma, Yandong 
       J. Mater. Chem. A, 8( 48),26075-26084, DEC 28 2020

[31] Nitrogen-free TMS4-centers in metal-organic frameworks for ammonia synthesis 
       Xingshuai Lv, Wei Wei ,Hao Wang, Fengping Li, Baibiao Huang, Ying Dai, Timo Jacob 
      J. Mater. Chem. A, 8(38), 20047-20053,2020

[30] Promising valleytronic materials with strong spin-valley coupling in two-dimensional
       MN₂X₂ (M = Mo, W; X = F, H)
       Dou, Kaiying;  Ma, Yandong;  Peng, Rui;  Du, Wenhui; Huang, Baibiao;  Dai, Ying
         Applied Physics Letters, 117(17), 172405, 2020

[29] Bias-Free Solar Water Splitting by Tetragonal Zircon BiVO4 Nanocrystal Photocathode
       and Monoclinic Scheelite BiVO4 Nanoporous Photoanode
       Liang, Xizhuang; Wang, Peng; Tong, Fengxia; Liu, Xiaolei; Wang, Cong; Wang, Minrui; 
       Zhang, Qianqian; Wang, Zeyan; Liu, Yuanyuan; Zheng, Zhaoke; Dai,Ying; Huang,Baibiao
       ADVANCED FUNCTIONAL MATERIALS, 2008656, 2020

[28]  Research progress and surface/interfacial regulation methods for electrophotocatalytic
        hydrogen production from water splitting.
         X. Liu, P. Wang, X.Liang,  Q.Zhang, Z. Wang, Y. Liu,  Z.Zheng, Ying Dai, Baibiao Huang
        MATERIALS TODAY ENERGY,18,100524, 2020 

[27]  Co-3(hexaiminotriphenylene)(2): A conductive two-dimensional pi-d conjugated
        metal-organic framework for highly efficient oxygen evolution reaction
        Xing, Danning; Wang, Yuanyuan; Zhou, Peng; Liu, Yuanyuan; Wang, Zeyan; Wang, Peng;
        Zheng, Zhaoke; Cheng, Hefeng; Dai, Ying; Huang Baibiao
        Applied Catalysis B-Environmental,278,119295,2020

[26] Ni₃B as a highly efficient and selective catalyst for the electrosynthesis of hydrogen peroxide
       Ma, Fahao; Wang, Shuhua; Liang, Xizhuang; Wang, Cong; Tong, Fengxia; Wang, Zeyan;

       Wang, Peng; Liu, Yuanyuan; Dai, Ying; Zheng, Zhaoke;
       Applied Catalysis B-Environmental,279,119371,2020

[25]   Plasmon-induced dehydrogenation of formic acid on Pd-dotted Ag@Au hexagonal nanoplates
        and single-particle study
        Tong, Fengxia，Lou, Zaizhu，Liang, Xizhuang，Ma, Fahao，Chen, Weijie，Wang, Zeyan，
        Liu, Yuanyuan，Wang, Peng，Cheng, Hefeng，Dai, Ying
        Applied Catalysis B-Environmental, 277,119226, 2020

[24] Exciton manipulation in rippled transition metal dichalcogenides
       Long, Chen,  Dai, Ying;  Li, Jianwei; Jin, Hao

        Nanoscale,12( 41),21124-21130, 2020

[23]  Molybdenum Nitride Electrocatalysts for Hydrogen Evolution More Efficient than
        Platinum/Carbon: Mo2N/CeO2@Nickel Foam
        Cong Wang, Xingshuai Lv, Peng Zhou,;xizhuang Liang, Zeyan Wang, Yuanyuan Liu,
        Peng Wang, Zhaoke Zheng, Ying Dai, Yingjie Li, Myung-Hwan Whangbo, Baibiao Huang
          ACS Appl. Mater. Interfaces 12, 26, 29153–29161,2020,

[22]   Oxygen-Vacancy-Enhanced Singlet Oxygen Production for Selective Photocatalytic Oxidation
        Wang, Jiajia；Xu, Xilong; Liu, Yuanyuan; Zeyan Wang, Peng Wang, Zhaoke Zheng,
        Hefeng Cheng, Ying Dai, and Baibiao Huang
           CHEMSUSCHEM  13,3488-3494 ，‏ ,202

[21] Prediction of two-dimensional antiferromagnetic ferroelasticity in AgF₂ monolayer，
       Xilong Xu, Yandong Ma, Ting Zhang, Chengan Lei, Baibiao Huang and Ying Dai
       Nanoscale Horizons,Inpress,2020 

[20] Intrinsic anomalous valley Hall effect in single-layer Nb₃I₈，
       Rui Peng, Yandong Ma, Xilong Xu Zhonglin He, Baibiao Huang, Ying Dai
       Physical Review B，102（3），035412， 2020 

[19] Prediction of intrinsic electrocatalytic activity for hydrogen evolution reaction in Ti4X3 (X = C, N)
       Hongchao Yang ，Yandong Ma ，Xingshuai Lv，Baibiao Huang，Ying Dai
      Journal of Catalysis 387， 12-16，2020

[18] Stacking-Independent Ferromagnetism in Bilayer VI3 with Half-Metallic Characteristic
       Long, Chen; Wang, Tao; Jin, Hao; Wang, Hao; Dai, Ying
       J. Phys. Chem. Lett.11(6),2185-2164, 2020 

[17] Trifunctional Electrocatalysts with High Efficiency for the Oxygen Reduction Reaction,
       Oxygen Evolution Reaction, and Na-O2 Battery in Heteroatom-Doped Janus Monolayer MoSSe
       Wu, Qian; Ma, Yandong; Wang, Hao; Zhang, Shuai; Huang, Baibiao; Dai, Ying
       ACS applied materials & interfaces ，12（21），24066-24073，2020

[16] High-temperature quantum anomalous Hall insulator in two-dimensional Bi₂ON
       Liang, Yan, Ma, Yandong, Zhao, Pei, Wang, Hao, Huang, Baibiao, Dai, Ying
       Applied Physics Letters, 116, 16, 2020

[15] Stacking-dependent topological phase in bilayer MBi₂Te₄ (M = Ge, Sn, Pb)
       Peng, Rui, Ma, Yandong, Wang, Hao, Huang, Baibiao, Dai, Ying
       Phys. Rev. B, 101(11), 115427, MAR 27 2020

[14] Synthesis of Synergistic Nitrogen-Doped NiMoO₄/Ni₃N Heterostructure for Implementation
       of an Efficient Alkaline Electrocatalytic Hydrogen Evolution Reaction
       Liu, Xiaolei, Guo, Yuhao , Wang, Peng, Wu, Qian, Zhang, Qianqian, Rozhkova, Elena A.,
       Wang, Zeyan, Liu, Yuanyuan, Zheng, Zhaoke, Dai, Ying,
       ACS Appl. Energy Mater.,3, (3), 2440-2449,2020

[13] Tl₂O/WTe₂ van der Waals heterostructure with tunable multiple band alignments
       He,Zhonglin, Ma, Yandong,Lei, Chengan,Peng, Rui,Huang, Baibiao,Dai, Ying
       J. Chem. Phys., 152(7), 074703, FEB 21 2020 

[12] One-step synthesis of Co-doped 1T-MoS₂ nanosheets with efficient and
       stable HER activity in alkaline solutions
       Ma, Fahao,Liang, Yan,Zhou, Peng,Tong, Fengxia,Wang, Zeyan,Wang, Peng,
       Liu,Yuanyuan,Dai, Ying,Zheng, Zhaoke,Huang, Baibiao
       Mater. Chem. Phys.,244,122642, 2020

[11] Valley polarization in monolayer CrX₂ (X = S, Se) with magnetically
       doping and proximity coupling
       Lei, Chengan; Ma, Yandong; Zhang, Ting; Xu, Xilong ; Huang, Baibiao ; Dai, Ying.
       New Journal of Physics，22（3），033002 2020

[10] W supported on g-CN manifests high activity and selectivity for N-2 electroreduction to NH₃ 
       Wang, Shuhua,Wei, Wei, Lv, Xingshuai, Huang, Baibiao, Dai, Ying
       J. Mater. Chem. A, 8, 1378-1385，2020

[9]   Two-Dimensional Ferroelastic Semiconductors in Nb₂SiTe₄ and Nb₂GeTe₄
       with Promising Electronic Properties
       Zhang, Ting，Ma, Yandong，Xu, Xilong，Lei, Chengan，Huang, Baibiao，Dai, Ying
       J. Phys. Chem. Lett. 11,497-503,2020 

[8]  Cu₂O Nanoparticles with Both {100} and {111} Facets for Enhancing the Selectivity
      and Activity of CO₂ Electroreduction to Ethylene
      Gao, Yugang，Wu, Qian，Liang, Xizhuang，Wang, Zeyan，Zheng, Zhaoke，Wang, Peng，
      Liu, Yuanyuan，Dai, Ying, Whangbo, Myung-Hwan，Huang, Baibiao
      Advanced Science,， 7,19028020,2020 （高被引论文）

[7]  Excited-State Properties of Janus Transition-Metal Dichalcogenides
      Li, Fengping，Wei, Wei，Huang, Baibiao，Dai, Ying
      J. Phys. Chem. C，124, 1667-1673，2020 

[6]  Design and synthesis of porous M-ZnO/CeO2 microspheres as efficient
      plasmonic photocatalysts for nonpolar gaseous molecules oxidation:
      Insight into the role of oxygen vacancy defects and M = Ag, Au nanoparticles
      Liang, Xizhuang,Wang, Peng,Gao, Yugang,Huang, Huining,Tong, Fengxia,Zhang, Qianqian,
      Wang, Zeyan,Liu, Yuanyuan,Zheng, Zhaoke,Dai, Ying, Huang,Baibiao
      Applied Catalysis B: Environmental ，260, 118151，2020 （高被引论文）

[5] High-efficient electrocatalytic overall water splitting over vanadium doped
     hexagonal Ni_0.2Mo_0.8N
     Zhou, Peng，Lv, Xingshuai，Xing, Danning，Ma, Fahao，Liu, Yuanyuan，
     Wang, Zeyan，Wang, Peng，Zheng, Zhaoke，Dai, Ying，Huang, Baibiao
     Applied Catalysis B: Environmental，263, 118330，2020 (高被引论文）

[4] Janus Bi₂XYZ monolayers for light harvesting and energy conversion
     from first-principles calculations
     Wang, Yuanyuan; Wei, Wei; Li, Fengping; Huang, Baibiao; Dai, Ying
     Physica E，117, 113823，2020

[3] In situ extract nucleate sites for the growth of free-standing carbon nitride films
     on various substrates
     Li, Huiliang,huang, Huining,Wang, Zeyan,Zheng, Zhaoke,Wang,Peng,Liu,Yuanyuan,
     Zhang,Xiaoyang,Qin,Xiaoyan,Dai,Ying,Li,Yingjie,Zou,Huiling,Huang,Baibiao
     Catalysis Today, 340,92-96,2020

[2] Improving the HER activity of Ni₃FeN to convert the superior OER electrocatalyst to
     an efficient bifunctional electrocatalyst for overall water splitting by doping with molybdenum
     Liu, Xiaolei，Lv, Xingshuai，Wang, Peng，Zhang, Qianqian，Huang, Baibiao，
     Wang, Zeyan，Liu, Yuanyuan，Zheng, Zhaoke，Dai, Ying
     Electrochimica Acta，333,135488,2020

[1] Synthesis of novel cubic Ni₂Mo₃N and its electronic structure regulation by vanadium
     doping towards high-efficient HER electrocatalyst
     Peng Zhou ，Xingshuai Lv，Yugang Gao， Zhong Liang，Zhaoke Zheng，
     Ying Dai， Baibiao Huang
     Electrochimica Acta，337,135689,2020