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192) Cao, D.; Shao, J.; Cui, YH.; Zhang, LP. and Cheng, DJ.*, Interfacial Engineering of Copper–Nickel Selenide Nanodendrites for Enhanced Overall Water Splitting in Alkali Condition. Small 2023, 2301613.
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190) Xia,W.; Ma,MY.; Guo,XY.; Cheng, DJ.; Wu,DF.* and Cao,D.*, Fabricating Ru Atom-Doped Novel FeP4/Fe2PO5 Heterogeneous Interface for Overall Water Splitting in Alkaline Environment. ACS Applied Materials & Interfaces 2023, 15, 44827-44838.
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109) Chang, L.; Baseggio, O.; Sementa, L.; Cheng, DJ.*; Fronzoni, G.; Toffoli, D. *; Apra, E. *; Stener, M. *; Fortunelli, A. *, Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems. Journal of Chemical Theory and Computation 2018, 14, 3703-3714.
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108) Huang, YK.; Wu, DF. *; Cao, DP.; Cheng, DJ.*, Facile preparation of biomass-derived bifunctional electrocatalysts for oxygen reduction and evolution reactions. International Journal of Hydrogen Energy 2018, 43, 8611-8622.
http://doi.org/10.1016/j.ijhydene.2018.03.136
107) Yu, HY.; Yang, L.; Cheng, DJ.*; Cao, DP., Zeolitic-imidazolate Framework (ZIF)@ZnCo-ZIF Core-shell Template Derived Co, N-doped Carbon Catalysts for Oxygen Reduction Reaction. Engineered Science 2018, 3, 54-61.
http://www.espublisher.com/journals/articledetails/23/
106) Wu, DF.; Zhang, X.; Zhu, JQ.; Cheng, DJ.*, Concerted Catalysis on Tanghulu-like Cu@Zeolitic Imidazolate Framework-8 (ZIF-8) Nanowires with Tuning Catalytic Performances for 4-nitrophenol Reduction. Engineered Science 2018, 2, 49-56.
http://dx.doi.org/10.30919/es8d718
105) Yang, Y.; Dai, CQ.; Wu, DF.; Liu, ZP. *; Cheng, DJ.*, The Effect of Size on Oxygen Reduction Reaction Activity of PdCu Bimetallic Nanoparticles. ChemElectroChem 2018, 5, 2571-2576.
https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/celc.201800332
104) Li, ZH.; Zhu, L.; Chen, JF. ; Cheng, DJ.*, Enhanced Ethylene Oxide Selectivity by Cu and Re Dual-Promoted Ag Catalysts. Industrial & Engineering Chemistry Research 2018, 57, 4180-4185.
http://doi.org/10.1021/acs.iecr.7b04291
103) Lian, XJ.; Niu, M.; Huang, Y. *; Cheng, DJ.*, MoS2-CdS heterojunction with enhanced photocatalytic activity: A first principles study. Journal of Physics and Chemistry of Solids 2018, 120, 52-56.
https://doi.org/10.1016/j.jpcs.2018.04.020
102) Miao, XP. *; Cheng, DJ.* ; Dai, YD.; Meng, Y.; Li, XY. *, Origin of Modulus Improvement for Epoxide-terminated Hyperbranched Poly(ether sulphone)/DGEBA/TETA Systems. Chinese Journal of Polymer Science 2018, 36, 991-998.
http://doi.org/10.1007/s10118-018-2114-y
101) Zhu, L.; Xu, HX.; Nan, Y.; Zhu, JQ. *; Cheng, DJ.*, Facet-dependent diffusion of atomic oxygen on Ag surfaces. Computational Materials Science 2018, 155, 17-27.
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100) Yang, Y.; Yu, HY.; Cai, YS.; Ferrando, R.; Cheng, DJ.*, Origin of enhanced stability and oxygen adsorption capacity of medium-sized Pt-Ni nanoclusters. Journal of Physics: Condensed Matter 2018, 30, 285503.
http://iopscience.iop.org/article/10.1088/1361-648X/aaca09/meta#
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2017
99) Xu, H.; Cheng, DJ.*; Gao, Y. *, Design of High-Performance Pd-Based Alloy Nanocatalysts for Direct Synthesis of H2O2. ACS Catalysis 2017, 7 (3), 2164-2170.
https://pubs.acs.org/doi/10.1021/acscatal.6b02871
98) Zhu, L.; Zhang, W.; Zhu, J. *; Cheng, DJ.*, Ni (111)-supported graphene as a potential catalyst for high-efficient CO oxidation. Carbon 2017, 116, 201-209.
https://linkinghub.elsevier.com/retrieve/pii/S0008622317300933
97) Wu, D.; Zhang, W.; Cheng, DJ.*, Facile Synthesis of Cu/NiCu Electrocatalysts Integrating Alloy, Core-Shell, and One-Dimensional Structures for Efficient Methanol Oxidation Reaction. ACS Appl Mater Interfaces 2017, 9 (23), 19843-19851.
https://pubs.acs.org/doi/10.1021/acsami.7b03876
96) Shan, A.; Chen, C. *; Zhang, W.; Cheng, DJ.*; Shen, X.; Yu, R. *; Wang, R. *, Giant enhancement and anomalous temperature dependence of magnetism in monodispersed NiPt2 nanoparticles. Nano Research 2017, 10, 3238–3247.
https://link.springer.com/article/10.1007%2Fs12274-017-1643-y
95) Yang, C.; Chen, J.-F.; Zeng, X. *; Cheng, DJ.*, Enhanced photochemical performance of hexagonal WO3 by metal-assisted S–O coupling for solar-driven water splitting. Science China Materials 2017, 61 (1), 91-100.
https://link.springer.com/article/10.1007%2Fs40843-017-9126-1
94) Huang, X.; Wu, D.; Cheng, DJ.*, Porous Co2P nanowires as high efficient bifunctional catalysts for 4-nitrophenol reduction and sodium borohydride hydrolysis. J Colloid Interface Sci 2017, 507, 429-436.
https://linkinghub.elsevier.com/retrieve/pii/S0021979717309293
93) Dai, C.; Yang, Y.; Zhao, Z.; Fisher, A.; Liu, Z. *; Cheng, DJ.*, From mixed to three-layer core/shell PtCu nanoparticles: ligand-induced surface segregation to enhance electrocatalytic activity. Nanoscale 2017, 9 (26), 8945-8951.
https://pubs.rsc.org/en/content/articlelanding/2017/NR/C7NR03123H#!divAbstract
92) Zhang, X.; Wu, D.; Cheng, DJ.*, Component-dependent electrocatalytic activity of PdCu bimetallic nanoparticles for hydrogen evolution reaction. Electrochimica Acta 2017, 246, 572-579.
https://www.sciencedirect.com/science/article/pii/S0013468617313142?via%3Dihub
91) Yu, H.; Cao, D.; Fisher, A.; Johnston, R. L.; Cheng, DJ.*, Size effect on the adsorption and dissociation of CO2 on Co nanoclusters. Applied Surface Science 2017, 396, 539-546.
https://linkinghub.elsevier.com/retrieve/pii/S0169433216323285
90) Yang, Y.; Zheng, W.; Cheng, DJ.*; Cao, D. *, Designing transition metal and nitrogen-codoped SrTiO3(001) perovskite surfaces as efficient photocatalysts for water splitting. Sustainable Energy & Fuels 2017, 1 (9), 1968-1980.
https://pubs.rsc.org/en/content/articlelanding/2017/SE/C7SE00219J#!divAbstract
89) Xu, H.; Xu, C.-Q. *; Cheng, DJ.*; Li, J. *, Identification of activity trends for CO oxidation on supported transition-metal single-atom catalysts. Catalysis Science & Technology 2017, 7 (24), 5860-5871.
https://pubs.rsc.org/en/content/articlelanding/2017/CY/C7CY00464H#!divAbstract
88) Wei, Y.; Huang, X.; Wang, J.; Yu, H.; Zhao, X.; Cheng, DJ.*, Synthesis of bifunctional non-noble monolithic catalyst Co-W-P/carbon cloth for sodium borohydride hydrolysis and reduction of 4-nitrophenol. International Journal of Hydrogen Energy 2017, 42 (41), 25860-25868.
https://linkinghub.elsevier.com/retrieve/pii/S0360319917334201
87) Zhu, L.; Zhang, W.; Zhu, J. *; Cheng, DJ.*, Mechanistic insight into the facet-dependent selectivity of ethylene epoxidation on Ag nanocatalysts. Applied Catalysis A: General 2017, 538, 27-36.
https://linkinghub.elsevier.com/retrieve/pii/S0926860X17301102
86) Zhao, Z.; Wang, F.-H.; Fisher, A.; Shen, Y. *; Cheng, DJ.*, Phase stability and segregation behavior of nickel-based nanoalloys based on theory and simulation. Journal of Alloys and Compounds 2017, 708, 1150-1160.
https://linkinghub.elsevier.com/retrieve/pii/S092583881730796X
85) Yan, B.; Zhao, Z.; Zhou, Y.; Yuan, W. *; Li, J.; Wu, J.; Cheng, DJ.*, A particle swarm optimization algorithm with random learning mechanism and Levy flight for optimization of atomic clusters. Computer Physics Communications 2017, 219, 79-86.
https://linkinghub.elsevier.com/retrieve/pii/S001046551730139X
84) Zhang, W.; Shan, S.; Luo, J.; Fisher, A.; Chen, J.-F.; Zhong, C.-J. *; Zhu, J. *; Cheng, DJ.*, Origin of Enhanced Activities for CO Oxidation and O2 Reaction over Composition-Optimized Pd50Cu50 Nanoalloy Catalysts. The Journal of Physical Chemistry C 2016, 121 (20), 11010-11020.
https://pubs.acs.org/doi/10.1021/acs.jpcc.6b10814
83) Ren, D.; Cheng, G.; Li, J. *; Li, J.; Dai, W.; Sun, X.; Cheng, DJ.*, Effect of Rhenium Loading Sequence on Selectivity of Ag–Cs Catalyst for Ethylene Epoxidation. Catalysis Letters 2017, 147 (12), 2920-2928.
https://link.springer.com/article/10.1007/s10562-017-2211-5
82) Yang, Y.; Dai, C.; Fisher, A.; Shen, Y. *; Cheng, DJ.*, A full understanding of oxygen reduction reaction mechanism on Au(1 1 1) surface. J Phys Condens Matter 2017, 29 (36), 365201.
https://iopscience.iop.org/article/10.1088/1361-648X/aa7db6
81) Ren, D.; Xu, H.; Li, J. *; Li, J.; Cheng, DJ.*, Origin of enhanced ethylene oxide selectivity by Cs-promoted silver catalyst. Molecular Catalysis 2017, 441, 92-99.
https://linkinghub.elsevier.com/retrieve/pii/S246882311730442X
80) Lian, X.; Zhao, Z.; Cheng, DJ.*, Recent progress on triphenylamine materials: synthesis, properties, and applications. Molecular Crystals and Liquid Crystals 2017, 648 (1), 223-235.
https://www.tandfonline.com/doi/abs/10.1080/15421406.2017.1302042?journalCode=gmcl20
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2016
79) Yu, H.; Fisher, A.; Cheng, DJ.*; Cao, D. *, Cu,N-codoped Hierarchical Porous Carbons as Electrocatalysts for Oxygen Reduction Reaction. ACS Appl Mater Interfaces 2016, 8 (33), 21431-9.
https://pubs.acs.org/doi/10.1021/acsami.6b04189
78) Dai, C.; Yang, Y.; Fisher, A.; Liu, Z. *; Cheng, DJ.*, Interaction of CO2 with metal cluster-functionalized ionic liquids. Journal of CO2 Utilization 2016, 16, 257-263.
https://linkinghub.elsevier.com/retrieve/pii/S2212982016302281
77) Yang, Y.; Dai, C.; Shen, Y. *; Fisher, A.; Cheng, DJ.*, Design of binary and ternary platinum shelled electrocatalysts with inexpensive metals for the oxygen reduction reaction. International Journal of Hydrogen Energy 2016, 41 (30), 13014-13023.
https://linkinghub.elsevier.com/retrieve/pii/S0360319916302841
76) Wu, D.; Xu, H.; Cao, D.; Fisher, A.; Gao, Y. *; Cheng, DJ.*, PdCu alloy nanoparticle-decorated copper nanotubes as enhanced electrocatalysts: DFT prediction validated by experiment. Nanotechnology 2016, 27 (49), 495403.
https://iopscience.iop.org/article/10.1088/0957-4484/27/49/495403
75) Yang, C.; Chen, J. F. *; Zeng, X. *; Cheng, DJ.*; Huan, H.; Cao, D., Enhanced near-infrared shielding ability of (Li,K)-codoped WO3 for smart windows: DFT prediction validated by experiment. Nanotechnology 2016, 27 (7), 075203.
https://iopscience.iop.org/article/10.1088/0957-4484/27/7/075203
74) Zhao, Z.; Fisher, A.; Cheng, DJ.*, Phase diagram and segregation of Ag-Co nanoalloys: insights from theory and simulation. Nanotechnology 2016, 27 (11), 115702.
https://iopscience.iop.org/article/10.1088/0957-4484/27/11/115702
73) Jiang, L.; Zhang, W.; Luo, C.; Cheng, DJ.; Zhu, J. *, Adsorption toward Trivalent Rare Earth Element from Aqueous Solution by Zeolitic Imidazolate Frameworks. Industrial & Engineering Chemistry Research 2016, 55 (22), 6365-6372.
https://pubs.acs.org/doi/10.1021/acs.iecr.6b00422
72) Chang, L.; Fisher, A.; Liu, Z. *; Cheng, DJ.*, Highly sensitive and selective colorimetric detection of sulphide using Ag–Au nanoalloys: a DFT study. RSC Advances 2016, 6 (20), 16285-16291.
https://pubs.rsc.org/en/content/articlelanding/2016/RA/C5RA17361B#!divAbstract
71) Wei, C.; Zhao, Z.; Fisher, A.; Zhu, J. *; Cheng, DJ.*, Theoretical Study on the Structures and Thermal Properties of Ag–Pt–Ni Trimetallic Clusters. Journal of Cluster Science 2016, 27 (6), 1849-1861.
https://link.springer.com/article/10.1007%2Fs10876-016-1068-x
70) Zhao, Z.; Fisher, A.; Shen, Y.; Cheng, DJ.*, Magnetic Properties of Pt-Based Nanoalloys: A Critical Review. Journal of Cluster Science 2016, 27 (3), 817-843.
https://link.springer.com/article/10.1007%2Fs10876-016-0983-1
69) Cheng, DJ.*, Frontiers of Molecular Simulation in China. Molecular Simulation 2016, 42 (10), 783-783.
https://www.tandfonline.com/doi/full/10.1080/08927022.2016.1167443
68) Cheng, DJ.*; Wu, D.; Xu, H.; Fisher, A., Composition-controlled Synthesis of PtCuNPs Shells on Copper Nanowires as Electrocatalysts. ChemistrySelect 2016, 1 (15), 4392-4396.
https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.201600562
67) Chang, L.; Fisher, A.; Liu, Z. *; Cheng, DJ.*, A density functional theory study of sulfur adsorption on Ag–Au nanoalloys. Computational and Theoretical Chemistry 2016, 1085, 66-74.
https://linkinghub.elsevier.com/retrieve/pii/S2210271X16301244
66) Liu, X.; Dai, C.; Wu, D.; Fisher, A.; Liu, Z. *; Cheng, DJ.*, Facile Synthesis of PdAgCo Trimetallic Nanoparticles for Formic Acid Electrochemical Oxidation. Chemistry Letters 2016, 45 (7), 732-734.
https://www.journal.csj.jp/doi/10.1246/cl.160243
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2015
65) Wu, D.; Cheng, DJ.*, Core/shell AgNi/PtAgNi nanoparticles as methanol-tolerant oxygen reduction electrocatalysts. Electrochimica Acta 2015, 180, 316-322.
https://doi.org/10.1016/j.electacta.2015.08.127
64) Zhang, W.; Cui, R.; Wu, H.; Zhu, J. *; Cheng, DJ.*, CO oxidation mechanism on a MgO(1 0 0) supported Pt x Au 3−x clusters. Applied Surface Science 2015, 356, 282-288.
https://doi.org/10.1016/j.apsusc.2015.08.081
63) Chang, L.; Liu, Z. *; Cheng, DJ.*, Optical properties of Ag–Au nanoclusters for sulphide sensing from TDDFT calculations. Journal of Alloys and Compounds 2015, 653, 363-368.
https://doi.org/10.1016/j.jallcom.2015.09.030
62) Wang, Q.; Fang, Y.; Meng, H.; Wu, W. *; Chu, G.; Zou, H.; Cheng, DJ.*; Chen, J., Enhanced simulated sunlight induced photocatalytic activity by pomegranate-like S doped SnO2@TiO2 spheres. Colloids and Surfaces A: Physicochemical and Engineering Aspects 2015, 482, 529-535.
https://doi.org/10.1016/j.colsurfa.2015.06.011
61) Yang, Y.; Zhao, Z.; Cui, R.; Wu, H.; Cheng, DJ.*, Structures, Thermal Stability, and Chemical Activity of Crown-Jewel-Structured Pd–Pt Nanoalloys. The Journal of Physical Chemistry C 2015, 119 (20), 10888-10895.
https://doi.org/10.1021/jp5107108
60) Niu, M.; Cui, R.; Wu, H.; Cheng, DJ.*; Cao, D. *, Enhancement Mechanism of the Conversion Effficiency of Dye-Sensitized Solar Cells Based on Nitrogen-, Fluorine-, and Iodine-Doped TiO2 Photoanodes. The Journal of Physical Chemistry C 2015, 119 (24), 13425-13432.
http://pubs.acs.org/doi/pdfplus/10.1021/acs.jpcc.5b02652
59) Niu, M.; Tan, H.; Cheng, DJ.*; Sun, Z. *; Cao, D. *, Bandgap engineering of Magneli phase Ti(n)O(2n-1): Electron-hole self-compensation. J Chem Phys 2015, 143 (5), 054701.
https://doi.org/10.1063/1.4928062
58) Zhang, W.; Sumer, A.; Jellinek, J. *; Cheng, DJ.*, Morphology Tailoring of Pt Nanocatalysts for the Oxygen Reduction Reaction: The Paradigm of Pt13. ChemNanoMat 2015, 1 (7), 482-488.
https://doi.org/10.1002/cnma.201500107
57) Wang, J.; Yuan, W. *; Cheng, DJ.*, Hybrid genetic–particle swarm algorithm: An efficient method for fast optimization of atomic clusters. Computational and Theoretical Chemistry 2015, 1059, 12-17.
https://doi.org/10.1016/j.comptc.2015.02.003
56)Wu, D.; Dai, C.; Li, S.; Cheng, DJ.*, Shape-controlled Synthesis of PdCu Nanocrystals for Formic Acid Oxidation. Chemistry Letters 2015, 44 (8), 1101-1103.
https://doi.org/10.1246/cl.150386
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2006-2014
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