56. Yang Yang, Zheng Zhao, Rong Cui, Hao Wu, Daojian Cheng*, Structures, Thermal Stability, and Chemical Activity of Crown-Jewel-Structured Pd-Pt Nanoalloys. The Journal of Physical Chemistry C 2015, 119 (20), 10888-10895.

发表日期：2014-12-22

https://doi.org/10.1021/jp5107108

55. Chenxi Yang, Jian-Feng Chen, Xiaofei Zeng, Daojian Cheng*, Dapeng Cao, Design of the Alkali-Metal-Doped WO₃ as a near-infrared shielding material for smart window. Industrial & Engineering Chemistry Research 2014, 53 (46), 17981-17988.

发表日期：2014-11-05

https://doi.org/10.1021/ie503284x

54. Zheng Zhao, Mingjiang Li, Daojian Cheng*, Jiqin Zhu, Understanding the structural properties and thermal stabilities of Au-Pd-Pt trimetallic clusters. Chemical Physics 2014, 441, 152-158.

发表日期：2014-09-30

https://doi.org/10.1016/j.chemphys.2014.07.016

53. Wei Zhang, Daojian Cheng*, Jiqin Zhu, Theoretical study of CO catalytic oxidation on free and defective graphene-supported Au-Pd bimetallic clusters. RSC Advance 2014, 4 (80), 42554-42561.

发表日期：2014-08-26

https://pubs.rsc.org/en/content/articlelanding/2014/RA/c4ra05084c

52. Mang Niu, Daojian Cheng*, Dapeng Cao*, Fluorite TiO₂(111) surface phase for enhanced visible-light solar energy conversion. The Journal of Physical Chemistry C 2014, 118 (35), 20107-20111.

发表日期：2014-08-21

https://doi.org/10.1021/jp504818j

51. Shaojie Li, Daojian Cheng*, Xiangguo Qiu, Dapeng Cao, Synthesis of Cu@Pd core-shell nanowires with enhanced activity and stability for formic acid oxidation. Electrochimica Acta 2014, 143, 44-48.

发表日期：2014-08-13

https://doi.org/10.1016/j.electacta.2014.07.156

50. Daojian Cheng*, Xiangguo Qiu, Haiyan Yu, Enhancing oxygen reduction reaction activity of Pt-shelled catalysts via subsurface alloying. Physical Chemistry Chemical Physics 2014, 16 (38), 20377-81.

发表日期：2014-08-12

http://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp02863e

49. Le Chang , Haoxiang Xu , Daojian Cheng*, Role of ligand type on the geometric and electronic properties of Ag-Au bimetallic clusters. Computational and Theoretical Chemistry 2014, 1045, 35-40.

发表日期：2014-07-07

https://doi.org/10.1016/j.comptc.2014.06.023

48. Haoxiang Xu, Daojian Cheng*, Effect of the passivating ligands on the geometric and electronic properties of Au–Pd nanoalloys. Journal of Cluster Science 2014, 26 (3), 799-813.

发表日期：2014-06-28

http://link.springer.com/article/10.1007%2Fs10876-014-0755-8#

47. Huaqiao Tan, Zhao Zhao, Mang Niu, Chengyu Mao, Dapeng Cao*, Daojian Cheng, Pingyun Feng*, Zaicheng Sun*, A facile and versatile method for preparation of colored TiO₂ with enhanced solar-driven photocatalytic activity. Nanoscale 2014, 6 (17), 10216-23.

发表日期：2014-06-13

http://pubs.rsc.org/en/content/articlepdf/2014/nr/c4nr02677b

46. Bing Chen, Daojian Cheng*, Jiqin Zhu, Synthesis of PtCu nanowires in nonaqueous solvent with enhanced activity and stability for oxygen reduction reaction. Journal of Power Sources 2014, 267, 380-387.

发表日期：2014-06-07

https://doi.org/10.1016/j.jpowsour.2014.05.104

45. Mang Niu, Daojian Cheng*, Dapeng Cao*, SiH/TiO₂ and GeH/TiO₂ heterojunctions: promising TiO₂-based photocatalysts under visible light. Scientific Report 2014, 4, 4810.

发表日期：2014-05-02

http://www.nature.com/srep/2014/140502/srep04810/full/srep04810.html

44. Daojian Cheng*, Haoxiang Xu, Alessandro Fortunelli, Tuning the catalytic activity of Au-Pd nanoalloys in CO oxidation via composition. Journal of Catalysis 2014, 314, 47-55.

发表日期：2014-04-24

https://doi.org/10.1016/j.jcat.2014.03.017

43. Yu Fang, Daojian Cheng*, Wei Wu, Understanding electronic and optical properties of N-Sn codoped anatase TiO₂. Computational Materials Science 2014, 85, 264-268.

发表日期：2014-04-01

https://doi.org/10.1016/j.commatsci.2014.01.018

42. Mang Niu, Daojian Cheng*, Dapeng Cao*, Understanding the mechanism of photocatalysis enhancements in the graphene-like semiconductor sheet/TiO₂ composites. The Journal of Physical Chemistry C 2014, 118 (11), 5954-5960.

发表日期：2014-03-05

https://doi.org/10.1021/jp412556r

41. Daojian Cheng, Minming Zhang, Jianfeng Chen*, Chenxi Yang, Xiaofei Zeng*, Dapeng Cao, Computer Screening of dopants for the development of new SnO₂-based transparent conducting oxides. The Journal of Physical Chemistry C 2014, 118 (4), 2037-2043.

发表日期：2014-01-15

https://doi.org/10.1021/jp410363n

40. Mingjiang Li, Shaojie Li, Daojian Cheng*, Influence of adsorbates on the segregation properties of Au-Pd bimetallic clusters. Computational Materials Science 2014, 81, 253-258.

发表日期：2014-01-01

https://doi.org/10.1016/j.commatsci.2013.08.019

39. Yang Yang, Daojian Cheng*,Role of composition and geometric relaxation in CO₂ binding to Cu-Ni bimetallic clusters. The Journal of Physical Chemistry C 2014, 118 (1), 250-258.

发表日期：2013-12-18

https://doi.org/10.1021/jp4075674

38. Mingjiang Li, Daojian Cheng*, Molecular dynamics simulation of the melting behavior of crown-jewel structured au–pd nanoalloys. The Journal of Physical Chemistry C 2013, 117 (36), 18746-18751.

发表日期：2013-08-27

http://doi.org/10.1021/jp4062835

37. Daojian Cheng*, Shuai Yuan, Riccardo Ferrando*, Structure, chemical ordering and thermal stability of Pt–Ni alloy nanoclusters. Journal of Physics: Condensed Matter 2013, 25 (35), 355008.

发表日期：2013-08-02

http://doi.org/10.1088/0953-8984/25/35/355008

36. Mang Niu, Daojian Cheng*,Dapeng Cao*, Understanding Photoelectrochemical Properties of B–N Codoped Anatase TiO₂ for Solar Energy Conversion. The Journal of Physical Chemistry C 2013, 117 (31), 15911-15917.

发表时间：2013-07-25

http://doi.org/10.1021/jp4038792

35. Daojian Cheng*, Fabio R. Negreiros, Edoardo Aprà, Alessandro Fortunelli*, Computational Approaches to the Chemical Conversion of Carbon Dioxide. ChemSusChem 2013, 6 (6), 944-965.

发表日期：2013-05-28

http://doi.org/10.1002/cssc.201200872

34. Yu Fang, Daojian Cheng*, Mang Niu, Yongjun Yi, Wei Wu, Tailoring the electronic and optical properties of rutile TiO₂ by (Nb + Sb, C) codoping from DFT + U calculations. Chemical Physics Letters 2013, 567, 34-38.

发表日期：2013-04-19

http://doi.org/10.1016/j.cplett.2013.02.070

33. Daojian Cheng*, Kun Jiang, Structural stability and kinetics of small carbon clusters on a bimetallic Cu/Ni(111) surface: A first-principles study. Surface Science 2013, 609, 85-90.

发表日期：2013-03-01

http://doi.org/10.1016/j.susc.2012.11.008

32. Mang Niu, Daojian Cheng*,Dapeng Cao*, Enhanced photoelectrochemical performance of anatase TiO₂ by metal-assisted S-O coupling for water splitting. International Journal of Hydrogen Energy 2013, 38 (3), 1251-1257.

发表日期：2013-02-06

http://doi.org/10.1016/j.ijhydene.2012.10.109

31. Mang Niu, Daojian Cheng*, Lingjun Huo, Xiaohong Shao*, First principles study on the p-type transparent conducting properties of rutile Ti₁−xlnxO₂. Journal of Alloys and Compounds 2012, 539, 221-225.

发表日期：2012-10-01

http://doi.org/10.1016/j.jallcom.2012.06.023

30. Ling Huang, Zhonghua Xiang, Daojian Cheng, Jianhui Lan, Wenchuan Wang, Tengben, Dapeng Cao*, Semiconducting and conducting transition of covalent-organic polymers induced by defects. Nanotechnology 2012, 23 (39), 395702.

发表日期：2012-09-07

http://doi.org/10.1088/0957-4484/23/39/395702

29. Wenjie Xu, Daojian Cheng*, Mang Niu, Xiaohong Shao*, Wenchuan Wang, Modification of the adsorption properties of O and OH on Pt-Ni bimetallic surfaces by subsurface alloying. Electrochimica Acta 2012, 76, 440-445.

发表日期：2012-05-23

http://doi.org/10.1016/j.electacta.2012.05.053

28. Bao Zhu, Y Wang, Daojian Cheng, I. S. Atanasov, Marc Hou*, Ordering and segregation in isolated Au-Pd icosahedral nanoclusters and nanowires and the consequences of their encapsulation inside carbon nanotubes. Journal of Physics D: Applied Physics 2012, 45 (16), 165302.

发表日期：2012-04-02

http://doi.org/10.1088/0022-3727/45/16/165302

27. Daojian Cheng*, Wenchuan Wang, Tailoring of Pd–Pt bimetallic clusters with high stability for oxygen reduction reaction. Nanoscale 2012, 4 (7), 2408-2415.

发表时间：2012-02-14

http://doi.org/10.1039/c2nr12097f

26. Mang Niu, Wenjie Xu, Xiaohong Shao Daojian Cheng, Enhanced photoelectrochemical performance of rutile TiO₂ by Sb-N donor-acceptor coincorporation from first principles calculations. Applied Physics Letters 2011, 99 (20), 203111.

发表日期：2011-11-14

http://doi.org/10.1063/1.3662968

25. Daojian Cheng, I. S. Atanasov, Marc Hou*, Influence of the environment on equilibrium properties of Au-Pd clusters. The European Physical Journal D 2011, 64 (1), 37-44.

发表日期：2011-07-27

http://doi.org/10.1140/epjd/e2011-20129-9 

24. Daojian Cheng, Jianhui Lan, Dapeng Cao*, Wenchuan Wang, Adsorption and dissociation of ammonia on clean and metal-covered TiO₂ rutile (110) surfaces: A comparative DFT study. Applied Catalysis B: Environmental 2011, 106 (3-4), 510-519.

发表日期：2011-06-17

http://doi.org/10.1016/j.apcatb.2011.06.010

23. Daojian Cheng*, Giovanni Barcaro, Jean-Christophe Charlier, Marc Hou, Alessandro Fortunelli*, Homogeneous Nucleation of Graphitic Nanostructures from Carbon Chains on Ni(111). The Journal of Physical Chemistry C 2011, 115 (21), 10537-10543.

发表日期：2011-05-12

http://doi.org/10.1021/jp2028092

22. Bao Zhu, Z.Y. Pan, Marc Hou, Daojian Cheng, Y.X. Wang*, Melting behaviour of gold nanowires in carbon nanotubes. Molecular Physics 2011, 109 (4), 527-533.

发表日期：2011-02-20

http://doi.org/10.1080/00268976.2010.533708

21. Daojian Cheng, Jianhui Lan, Thermal behaviour of Pd clusters inside carbon nanotubes: insights into the cluster-size, tube-size and metal-tube interaction effects. Molecular Simulation 2010, 36 (10), 805-814.

发表日期：2010-09-01

http://doi.org/10.1080/08927021003762720

20. Daojian Cheng, Marc Hou, M. Moors, T. Visart de Bocarmé, N. Kruse, Triggering surface nickel diffusion by adsorption of carbon. Chemical Physics Letters 2010, 492 (1-3), 63-67.

发表日期：2010-05-26

http://doi.org/10.1016/j.cplett.2010.03.088

19. Daojian Cheng *, Marc Hou, Structures, thermal stability, and melting behaviors of free-standing pentagonal multi-shell Pd-Pt nanowires. The European Physical Journal B 2010, 74 (3), 379-390.

发表日期：2010-03-09

http://doi.org/10.1140/epjb/e2010-00086-5

18. Bao Zhu, Y. X. Wang, Z. Y. Pan, Daojian Cheng, Marc. Hou*, Nanowire formation by coalescence of small gold clusters inside carbon nanotubes. The European Physical Journal D 2010, 57 (2), 219-226.

发表日期：2010-03-02

http://doi.org/10.1140/epjd/e2010-00046-3

17. Xin Liu, Daojian Cheng, Dapeng Cao*, The structure, energetics and thermal evolution of SiGe nanotubes. Nanotechnology 2009, 20 (31), 315705.

发表日期：2009-07-14

http://doi.org/10.1088/0957-4484/20/31/315705

16. Daojian Cheng, Jianhui Lan, Wenchuan Wang*, Dapeng Cao*, Theoretical study of the structures of MgO(100)-supported Au clusters. Surface Science 2009, 603 (6), 881-886.

发表日期：2009-03-01

http://doi.org/10.1016/j.susc.2009.01.039

15. Daojian Cheng, Wenchuan Wang*, Dapeng Cao*, Shiping Huang, Simulating synthesis of metal nanorods, nanoplates, and nanoframes by self-assembly of nanoparticle building blocks. The Journal of Physical Chemistry C 2009, 113 (10), 3986-3997.

发表日期：2009-02-12

http://doi.org/10.1021/jp809628w

14. Daojian Cheng, Dapeng Cao*, Ternary alloying effect on the melting of metal clusters. The European Physical Journal B 2008, 66 (1), 17-23.

发表日期：2008-09-27

http://doi.org/10.1140/epjb/e2008-00377-4

13. Daojian Cheng, Dapeng Cao*, Structural transition and melting of onion-ring Pd-Pt bimetallic clusters. Chemical Physics Letters 2008, 461 (1-3), 71-76.

发表日期：2008-08-08

http://doi.org/10.1016/j.cplett.2008.06.062

12. Daojian Cheng,Wenchuan Wang*, Shiping Huang, Melting phenomena: effect of composition for 55-atom Ag-Pd bimetallic clusters. Physical Chemistry Chemical Physics 2008, 10 (18), 2513-2518.

发表日期：2008-05-14

http://doi.org/10.1039/b800630j

11. Jianhui Lan, Daojian Cheng, Dapeng Cao, Wenchuan Wang, Silicon nanotube as a promising candidate for hydrogen storage: from the first principle calculations to grand canonical monte carlo simulations. The Journal of Physical Chemistry C 2008, 112 (14), 5598-5604.

发表日期：2008-03-19

http://doi.org/https://doi.org/10.1021/jp711754h

10. Daojian Cheng, Wenchuan Wang*, Dapeng Cao, Shiping Huang, Atomistic modeling of multishell onion-ring bimetallic nanowires and clusters. The Journal of Physical Chemistry C 2008, 112 (13), 4855-4860.

发表日期：2008-03-12

http://doi.org/https://doi.org/10.1021/jp0776863

9. Daojian Cheng, Xin Liu, Dapeng Cao*, Wenchuan Wang, Shiping Huang, Surface segregation of Ag-Cu-Au trimetallic clusters. Nanotechnology 2007, 18 (47), 475702.

发表日期：2007-10-17

http://doi.org/10.1088/0957-4484/18/47/475702

8. Daojian Cheng, Shiping Huang, Wenchuan Wang*, Core-shell-structured bimetallic clusters and nanowires. Journal of Physics: Condensed Matter 2007, 19 (35), 356217.

发表日期：2007-08-20

http://doi.org/10.1088/0953-8984/19/35/356217

7. Daojian Cheng, Shiping Huang, Wenchuan Wang*, Melting behaviour of core-shell structured Ag-Rh bimetallic clusters. Chinese Physics Letters 2007, 24, 1656-1659.

发表日期：2007-06-01

https://iopscience.iop.org/article/10.1088/0256-307X/24/6/062/pdf

6. Daojian Cheng, Shiping Huang, Wenchuan Wang*, Thermal evolution of Pd and Pd-Pt clusters supported on MgO(100). The Journal of Physical Chemistry C 2007, 111 (22), 8037-8042.

发表日期：2007-05-11

https://doi.org/10.1021/jp070534n

5. Daojian Cheng, Shiping Huang, Wenchuan Wang*, Thermal evolution of a platinum cluster encapsulated in carbon nanotubes. The Journal of Physical Chemistry C 2007, 111 (4), 1631-1637.

发表日期：2007-01-05

http://doi.org/https://doi.org/10.1021/jp066306v  

4. Daojian Cheng, Shiping Huang*, Wenchuan Wang, Structures of small Pd-Pt bimetallic clusters by monte carlo simulation. Chemical Physics 2006, 330 (3), 423-430.

发表日期：2006-11-21

http://doi.org/10.1016/j.chemphys.2006.09.015

3. Daojian Cheng, Shiping Huang, Wenchuan Wang*, Thermal behavior of core-shell and three-shell layered clusters: Melting of Cu₁Au₅₄ and Cu₁₂Au₄₃. Physical Review B 2006, 74 (6), 064117.

发表日期：2006-08-31

http://doi.org/10.1103/PhysRevB.74.064117

2. Daojian Cheng, Wenchuan Wang*, Shiping Huang, The onion-ring structure for pd-pt bimetallic clusters. The Journal of Physical Chemistry B 2006, 110, 16193-16196.

发表日期：2006-08-24

https://doi.org/10.1021/jp063721e

1. Daojian Cheng, Shiping Huang*, Wenchuan Wang*, The structure of 55-atom Cu-Au bimetallic clusters: Monte carlo study. The European Physical Journal D 2006, 39 (1), 41-48.

发表日期：2006-04-04

http://doi.org/10.1140/epjd/e2006-00069-3