55) Chang, L.; Xu, H.; Cheng, DJ.*, Role of ligand type on the geometric and electronic properties of Ag–Au bimetallic clusters. Computational and Theoretical Chemistry 2014, 1045, 35-40.
https://doi.org/10.1016/j.comptc.2014.06.023
54) Chen, B.; Cheng, DJ.*; Zhu, J. *, Synthesis of PtCu nanowires in nonaqueous solvent with enhanced activity and stability for oxygen reduction reaction. Journal of Power Sources 2014, 267, 380-387.
https://doi.org/10.1016/j.jpowsour.2014.05.104
53) Cheng, DJ.*; Qiu, X.; Yu, H., Enhancing oxygen reduction reaction activity of Pt-shelled catalysts via subsurface alloying. Phys Chem Chem Phys 2014, 16 (38), 20377-81.
http://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp02863e
52) Cheng, DJ.*; Xu, H.; Fortunelli, A. *, Tuning the catalytic activity of Au–Pd nanoalloys in CO oxidation via composition. Journal of Catalysis 2014, 314, 47-55.
https://doi.org/10.1016/j.jcat.2014.03.017
51) Cheng, DJ.; Zhang, M.; Chen, J. *; Yang, C.; Zeng, X. *; Cao, D., 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.
https://doi.org/10.1021/jp410363n
50) Fang, Y.; Cheng, DJ.*; Wu, W. *, Understanding electronic and optical properties of N–Sn codoped anatase TiO2. Computational Materials Science 2014, 85, 264-268.
https://doi.org/10.1016/j.commatsci.2014.01.018
49) Li, M.; Li, S.; Cheng, DJ.*, Influence of adsorbates on the segregation properties of Au–Pd bimetallic clusters. Computational Materials Science 2014, 81, 253-258.
https://doi.org/10.1016/j.commatsci.2013.08.019
48) Li, S.; Cheng, DJ.*; Qiu, X.; Cao, D., Synthesis of Cu@Pd core-shell nanowires with enhanced activity and stability for formic acid oxidation. Electrochimica Acta 2014, 143, 44-48.
https://doi.org/10.1016/j.electacta.2014.07.156
47) Niu, M.; Cheng, DJ.*; Cao, D. *, 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.
https://doi.org/10.1021/jp412556r
46) Niu, M.; Cheng, DJ.*; Cao, D. *, SiH/TiO2 and GeH/TiO2 heterojunctions: promising TiO2-based photocatalysts under visible light. Sci Rep 2014, 4, 4810.
http://www.nature.com/srep/2014/140502/srep04810/full/srep04810.html
45) Niu, M.; Cheng, DJ.*; Cao, D. *, Fluorite TiO2(111) Surface Phase for Enhanced Visible-Light Solar Energy Conversion. The Journal of Physical Chemistry C 2014, 118 (35), 20107-20111.
https://doi.org/10.1021/jp504818j
44) Tan, H.; Zhao, Z.; Niu, M.; Mao, C.; Cao, D. *; Cheng, DJ.; Feng, P. *; Sun, Z. *, A facile and versatile method for preparation of colored TiO2 with enhanced solar-driven photocatalytic activity. Nanoscale 2014, 6 (17), 10216-23.
http://pubs.rsc.org/en/content/articlepdf/2014/nr/c4nr02677b
43) Yang, C.; Chen, J.-F.; Zeng, X. *; Cheng, DJ.*; Cao, D., Design of the Alkali-Metal-Doped WO3as a Near-Infrared Shielding Material for Smart Window. Industrial & Engineering Chemistry Research 2014, 53 (46), 17981-17988.
https://doi.org/10.1021/ie503284x
42) Zhang, W.; Cheng, DJ.*; Zhu, J. *, Theoretical study of CO catalytic oxidation on free and defective graphene-supported Au–Pd bimetallic clusters. RSC Adv. 2014, 4 (80), 42554-42561.
https://pubs.rsc.org/en/content/articlelanding/2014/RA/c4ra05084c
41) Zhao, Z.; Li, M.; Cheng, DJ.*; Zhu, J. *, Understanding the structural properties and thermal stabilities of Au–Pd–Pt trimetallic clusters. Chemical Physics 2014, 441, 152-158.
https://doi.org/10.1016/j.chemphys.2014.07.016
40) Xu, H.; Cheng, DJ.*, Effect of the Passivating Ligands on the Geometric and Electronic Properties of Au–Pd Nanoalloys. Journal of Cluster Science 2014, 26 (3), 799-813.
http://link.springer.com/article/10.1007%2Fs10876-014-0755-8#
39) Yang, Y.; Cheng, DJ.*, 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.
https://doi.org/10.1021/jp4075674
38) Cheng, DJ.*; Jiang, K., 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.
http://doi.org/10.1016/j.susc.2012.11.008
37) Cheng, DJ.*; Negreiros, F. R.; Aprà, E.; Fortunelli, A. *, Computational Approaches to the Chemical Conversion of Carbon Dioxide. ChemSusChem 2013, 6 (6), 944-965.
http://doi.org/10.1002/cssc.201200872
36) Cheng, DJ.*; Yuan, S.; Ferrando, R. *, Structure, chemical ordering and thermal stability of Pt–Ni alloy nanoclusters. Journal of Physics: Condensed Matter 2013, 25 (35), 355008.
http://doi.org/10.1088/0953-8984/25/35/355008
35) Fang, Y.; Cheng, DJ.*; Niu, M.; Yi, Y.; Wu, W. *, 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.
http://doi.org/10.1016/j.cplett.2013.02.070
34) Li, M.; Cheng, DJ.*, 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.
http://doi.org/10.1021/jp4062835
33) Niu, M.; Cheng, DJ.*; Cao, D. *, 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.
http://doi.org/10.1016/j.ijhydene.2012.10.109
32) Niu, M.; Cheng, DJ.*; Cao, D. *, Understanding Photoelectrochemical Properties of B–N Codoped Anatase TiO2 for Solar Energy Conversion. The Journal of Physical Chemistry C 2013, 117 (31), 15911-15917.
http://doi.org/10.1021/jp4038792
31) Cheng, DJ.*; Wang, W., Tailoring of Pd–Pt bimetallic clusters with high stability for oxygen reduction reaction. Nanoscale 2012, 4 (7), 2408-2415.
http://doi.org/10.1039/c2nr12097f
30) Huang, L.; Xiang, Z.; Cheng, DJ.; Lan, J.; Wang, W.; Ben, T.; Cao, D. *, Semiconducting and conducting transition of covalent-organic polymers induced by defects. Nanotechnology 2012, 23 (39), 395702.
http://doi.org/10.1088/0957-4484/23/39/395702
29) Niu, M.; Cheng, DJ.*; Huo, L.; Shao, X. *, First principles study on the p-type transparent conducting properties of rutile Ti1−xInxO2. Journal of Alloys and Compounds 2012, 539, 221-225.
http://doi.org/10.1016/j.jallcom.2012.06.023
28) Xu, W.; Cheng, DJ.*; Niu, M.; Shao, X. *; Wang, W., Modification of the adsorption properties of O and OH on Pt–Ni bimetallic surfaces by subsurface alloying. Electrochimica Acta 2012, 76, 440-445.
http://doi.org/10.1016/j.electacta.2012.05.053
27) Zhu, B.; Wang, Y.; Atanasov, I. S.; Cheng, DJ.; Hou, M. *, 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.
http://doi.org/10.1088/0022-3727/45/16/165302
26) Cheng, DJ.; Atanasov, I. S.; Hou, M. *, Influence of the environment on equilibrium properties of Au-Pd clusters. The European Physical Journal D 2011, 64 (1), 37-44.
http://doi.org/10.1140/epjd/e2011-20129-9
25) Cheng, DJ.*; Barcaro, G.; Charlier, J.-C.; Hou, M.; Fortunelli, A. *, Homogeneous Nucleation of Graphitic Nanostructures from Carbon Chains on Ni(111). The Journal of Physical Chemistry C 2011, 115 (21), 10537-10543.
http://doi.org/10.1021/jp2028092
24) Cheng, DJ.; Lan, J.; Cao, D. *; Wang, W., 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.
http://doi.org/10.1016/j.apcatb.2011.06.010
23) Niu, M.; Xu, W.; Shao, X. *; Cheng, DJ.*, Enhanced photoelectrochemical performance of rutile TiO2 by Sb-N donor-acceptor coincorporation from first principles calculations. Applied Physics Letters 2011, 99 (20), 203111.
http://doi.org/10.1063/1.3662968
22) Zhu, B. E.; Pan, Z. Y.; Hou, M.; Cheng, DJ.; Wang, Y. X. *, Melting behaviour of gold nanowires in carbon nanotubes. Molecular Physics 2011, 109 (4), 527-533.
http://doi.org/10.1080/00268976.2010.533708
21) Cheng, DJ.*; Hou, M., 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.
http://doi.org/10.1140/epjb/e2010-00086-5
20) Cheng, DJ.; Hou, M. *; Moors, M.; de Bocarmé, T. V.; Kruse, N., Triggering surface nickel diffusion by adsorption of carbon. Chemical Physics Letters 2010, 492 (1-3), 63-67.
http://doi.org/10.1016/j.cplett.2010.03.088
19) Cheng, DJ.*; Lan, J., 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.
http://doi.org/10.1080/08927021003762720
18) Zhu, B.; Wang, Y. X.; Pan, Z. Y.; Cheng, DJ.; Hou, M. *, Nanowire formation by coalescence of small gold clusters inside carbon nanotubes. The European Physical Journal D 2010, 57 (2), 219-226.
http://doi.org/10.1140/epjd/e2010-00046-3
17) Cheng, DJ.; Lan, J.; Wang, W. *; Cao, D. *, Theoretical study of the structures of MgO(100)-supported Au clusters. Surface Science 2009, 603 (6), 881-886.
http://doi.org/10.1016/j.susc.2009.01.039
16) Cheng, DJ.; Wang, W. *; Cao, D. *; Huang, S., 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.
http://doi.org/10.1021/jp809628w
15) Liu, X.; Cheng, DJ.; Cao, D. *, The structure, energetics and thermal evolution of SiGe nanotubes. Nanotechnology 2009, 20 (31), 315705.
http://doi.org/10.1088/0957-4484/20/31/315705
14) Cheng, DJ.; Cao, D. *, Structural transition and melting of onion-ring Pd–Pt bimetallic clusters. Chemical Physics Letters 2008, 461 (1-3), 71-76.
http://doi.org/10.1016/j.cplett.2008.06.062
13) Cheng, DJ.; Cao, D. *, Ternary alloying effect on the melting of metal clusters. The European Physical Journal B 2008, 66 (1), 17-23.
http://doi.org/10.1140/epjb/e2008-00377-4
12) Cheng, DJ.; Wang, W. *; Huang, S., Melting phenomena: effect of composition for 55-atom Ag–Pd bimetallic clusters. Physical Chemistry Chemical Physics 2008, 10 (18), 2513-2518.
http://doi.org/10.1039/b800630j
11) Cheng, DJ.; Wang, W. *; Huang, S., Cao D., Atomistic Modeling of Multishell Onion-Ring Bimetallic Nanowires and Clusters. The Journal of Physical Chemistry C 2008, 112 (13), 4855–4860.
http://doi.org/https://doi.org/10.1021/jp0776863
10) Lan, J.; Cheng, DJ.; Cao D. *; Wang, W., 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.
http://doi.org/https://doi.org/10.1021/jp711754h
9) Cheng, DJ.; Liu, X.; Cao, D. *; Wang, W.; Huang, S., Surface segregation of Ag–Cu–Au trimetallic clusters. Nanotechnology 2007, 18 (47), 475702.
http://doi.org/10.1088/0957-4484/18/47/475702
8) Cheng, DJ.; Wang, W. *; Huang, S., Core–shell-structured bimetallic clusters and nanowires. Journal of Physics: Condensed Matter 2007, 19 (35), 356217.
http://doi.org/10.1088/0953-8984/19/35/356217
7) Cheng, DJ.; Wang, W. *; Huang, S., Thermal Evolution of a Platinum Cluster Encapsulated in Carbon Nanotubes. The Journal of Physical Chemistry C 2007, 111 (4), 1631-1637.
http://doi.org/https://doi.org/10.1021/jp066306v
6) Cheng, DJ.; Wang, W. *; Huang, S., Thermal Evolution of Pd and Pd-Pt Clusters Supported on MgO(100). The Journal of Physical Chemistry C 2007, 111 (22), 8037-8042.
https://doi.org/10.1021/jp070534n
5) Pan Y.; Cheng, DJ.; Huang, S.; Wang, W. *, Melting Behaviour of Core-Shell Structured Ag-Rh Bimetallic Clusters. Chinese Physics Letters 2007, 24, 1656-1659.
https://iopscience.iop.org/article/10.1088/0256-307X/24/6/062/pdf
4) Cheng, DJ.; Huang, S.*; Wang, W. *, The structure of 55-atom Cu–Au bimetallic clusters: Monte Carlo study. The European Physical Journal D 2006, 39 (1), 41-48.
http://doi.org/10.1140/epjd/e2006-00069-3
3) Cheng, DJ.; Huang, S.; Wang, W. *, Thermal behavior of core-shell and three-shell layered clusters: Melting ofCu1Au54andCu12Au43. Physical Review B 2006, 74 (6), 064117.
http://doi.org/10.1103/PhysRevB.74.064117
2) Cheng, DJ.; Huang, S. *; Wang, W., Structures of small Pd–Pt bimetallic clusters by Monte Carlo simulation. Chemical Physics 2006, 330 (3), 423-430.
http://doi.org/10.1016/j.chemphys.2006.09.015
1) Cheng, DJ.; Wang, W. *; Huang, S., The Onion-Ring Structure for Pd-Pt Bimetallic Clusters. The Journal of Physical Chemistry B 2006, 110, 16193-16196. http://doi.org/https://doi.org/10.1021/jp063721e