• Papers

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• [1] Y. Yu, X. Sun, M. Zhang, Insight into carbon formation from acetic acid decomposition over Pd(100) via density functional theory calculations, Surf. Sci., 664 (2017) 226-232.
• [2] M. Zhang, X. Wu, X. Huang, B. Yang, Y. Yu, DFT investigations on the conversion of acetylene to undesired vinyl acetylene during vinyl acetate synthesis, Comput. Theoret. Chem., 1115 (2017) 253-260.
• • [3] K. Yang, M. Zhang, Y. Yu, Theoretical insights into the effect of terrace width and step edge coverage on CO adsorption and dissociation over stepped Ni surfaces, Phys. Chem. Chem. Phys., 19 (2017) 17918-17927.
  • [4] K. Yang, M. Zhang, Y. Yu, Methane formation from successive hydrogenation of C over stepped Ni and Ni3Fe surfaces: Effect of surface composition, Int. J. Hydrogen Energy, 42 (2017) 914-927.
  • [5] K. Yang, M. Zhang, Y. Yu, Effect of transition metal-doped Ni(211) for CO dissociation: Insights from DFT calculations, Appl. Surf. Sci., 399 (2017) 255-264.
  • [6] B. Ren, X. Dong, Y. Yu, M. Zhang, A density functional theory study on the acetylene cyclotrimerization on Pd-modified Au(111) surface, Surf. Sci., 664 (2017) 147-154.
  • [7] B. Ren, X. Dong, Y. Yu, G. Wen, M. Zhang, A density functional theory study on the carbon chain growth of ethanol formation on Cu-Co (111) and (211) surfaces, Appl. Surf. Sci., 412 (2017) 374-384.
  • [8] J. Lu, X. Dong, Y. Yu, M. Zhang, Comparison of the conversion of ethylene to ethylidyne on Pd-Au(100): A density functional study, Appl. Surf. Sci., 423 (2017) 762-770.
  • [9] Y. Huang, X. Dong, Y. Yu, M. Zhang, Kinetic Monte Carlo study of vinyl acetate synthesis from ethylene acetoxylation on Pd(100) and Pd/Au(100), Appl. Surf. Sci., 423 (2017) 793-799.
  • [10] Y. Wang, X. Dong, Y. Yu, M. Zhang, Ethylene decomposition over Pt(100): A mechanism study from first principle calculation, Appl. Surf. Sci., 390 (2016) 984-992.
  • [11] Y. Wang, X. Dong, Y. Yu, M. Zhang, Investigation on the conversion of ethylene to ethylidyne on Pt(100) and Pd(100) using density functional theory, Phys. Chem. Chem. Phys., 18 (2016) 26949-26955.
  • [12] Y. Huang, X. Dong, Y. Yu, M. Zhang, The influence of surface oxygen and hydroxyl groups on the dehydrogenation of ethylene, acetic acid and hydrogenated vinyl acetate on pure Pd(1 0 0): A DFT study, Appl. Surf. Sci., 388, Part A (2016) 455-460.
  • [13] Y. Huang, X. Dong, Y. Yu, M. Zhang, A comprehensive comparative DFT study on adsorption and reactions involved in vinyl acetate synthesis from acetoxylation of ethylene on pure Pd(100) and Pd-Au(100): Elucidating the role of Au, Appl. Surf. Sci., 387 (2016) 1021-1028.
  • [14] Y. Huang, X. Dong, Y. Yu, The Influence of Surface Oxygen and Hydroxyl Groups on the Dehydrogenation of Ethylene, Acetic Acid and Hydrogenated Vinyl Acetate on Pd/Au(100): A DFT Study, Catal. Lett., 146 (2016) 2516-2533.
  • [15] Y. Huang, X. Dong, Y. Yu, Surface carbon species formation from ethylene decomposition on Pd(100): a first-principles-based kinetic Monte Carlo study, RSC Adv., 6 (2016) 65349-65354.
  • [16] Y. Huang, X. Dong, Q. Hao, Y. Yu, M. Zhang, Comparison of the coupling of ethylene with acetate species and ethylene dehydrogenation on Pd-Au(100): a density functional study, Catal. Sci. Technol., 6 (2016) 555-568.
  • [17] M. Gao, M. Zhang, Y. Yu, Study on the Reaction Species of 1, 3-Butadiene Formation from Bio-ethanol on ZrO2, Catal. Lett., 146 (2016) 2450-2457.
  • [18] M. Zhang, K. Yang, Y. Yu, Insight into carbon formation from ethylene decomposition over Pd(1 0 0) via density functional theory calculations, Appl. Surf. Sci., 328 (2015) 583-590.
  • [19] M. Zhang, K. Yang, N. Wang, Y. Yu, Combined DFT and experimental studies of properties of TiO2 modified USY zeolite, J. Porous Mater., 22 (2015) 595-602.
  • [20] M. Zhang, B. Yang, Y. Yu, A density functional theory study on the conversion of ethylene to carbon monomer on PdAu(1 0 0) surface, Appl. Surf. Sci., 356 (2015) 1252-1261.
  • [21] M. Zhang, Z. Geng, Y. Yu, Density Functional Theory (DFT) study on the pyrolysis of cellulose: The pyran ring breaking mechanism, Comput. Theoret. Chem., 1067 (2015) 13-23.
  • [22] M. Zhang, M. Gao, J. Chen, Y. Yu, Study on key step of 1,3-butadiene formation from ethanol on MgO/SiO2, RSC Adv., 5 (2015) 25959-25966.
  • [23] K. Yang, M. Zhang, Y. Yu, Direct versus hydrogen-assisted CO dissociation over stepped Ni and Ni3Fe surfaces: a computational investigation, Phys. Chem. Chem. Phys., 17 (2015) 29616-29627.
  • [24] Y. Huang, X. Dong, M. Li, Y. Yu, A density functional theory study on ethylene formation and conversion over P modified ZSM-5, Catal. Sci. Technol., 5 (2015) 1093-1105.
  • [25] Y. Huang, X. Dong, Y. Dong, Y. Yu, A Molecular Dynamics simulation study on nitrobenzene and OH radical in supercritical water, J. Mol. Liq., 206 (2015) 278-284.
  • [26] X. Dong, Z. Gan, X. Lu, W. Jin, Y. Yu, M. Zhang, Study on catalytic and non-catalytic supercritical water oxidation of p-nitrophenol wastewater, Chem. Eng. J., 277 (2015) 30-39.
  • [27] M. Zhang, K. Yang, X. Zhang, Y. Yu, Effect of Ni(111) surface alloying by Pt on partial oxidation of methane to syngas: A DFT study, Surf. Sci., 630 (2014) 236-243.
  • [28] M. Zhang, Y. Huang, R. Li, G. Li, Y. Yu, A DFT Study of Ethanol Adsorption and Dehydrogenation on Cu/Cr2O3 Catalyst, Catal. Lett., 144 (2014) 1978-1986.
  • [29] M. Zhang, M. Gao, Q. Li, M. Tao, Y. Yu, DFT study on effect of CO on the system of acetoxylation of ethylene to vinyl acetate, RSC Adv., 4 (2014) 17709-17716.
  • [30] N. Wang, M. Zhang, Y. Yu, Density functional calculations on the distribution of Ti in a Y zeolite and its influence on acidity, RSC Adv., 4 (2014) 4324-4329.
  • [31] J. Ma, X. Dong, Y. Yu, B. Zheng, M. Zhang, The effects of alkalis on the dechlorination of o-chlorophenol in supercritical water: Molecular dynamics simulation and experiment, Chem. Eng. J., 241 (2014) 268-272.
  • [32] J. Li, K. Fan, X. Guan, Y. Yu, J. Song, Self-Assembly Mechanism of 1,3:2,4-Di(3,4-dichlorobenzylidene)-d-sorbitol and Control of the Supramolecular Chirality, Langmuir, 30 (2014) 13422-13429.
  • [33] Y. Huang, X. Dong, M. Li, M. Zhang, Y. Yu, Density Functional Theory study of the structural and electronic properties of H3PO4/ZSM-5, RSC Adv., 4 (2014) 14573-14581.
  • [34] X. Dong, Y. Wang, X. Li, Y. Yu, M. Zhang, Process Simulation of Laboratory Wastewater Treatment via Supercritical Water Oxidation, Ind. Eng. Chem. Res., 53 (2014) 7723-7729.
  • [35] X. Dong, Q. Liu, L. Cui, Y. Yu, M. Zhang, Molecular simulation and experimental study on propylene dehumidification through a PVA-PAA blend membrane, J. Mater. Chem. A, 2 (2014) 16687-16696.
  • [36] M. Zhang, Y. Yu, Y. Zhang, DFT research of methane preliminary dissociation on aluminum catalyst, Appl. Surf. Sci., 280 (2013) 15-24.
  • [37] M. Zhang, Y. Yu, Dehydration of Ethanol to Ethylene, Ind. Eng. Chem. Res., 52 (2013) 9505-9514.
  • [38] M. Zhang, Q. Hao, Y. Yu, Pd/Au(1 0 0) alloy for vinyl acetate synthesis: Effects of surface properties on reagents adsorption, Comput. Theoret. Chem., 1019 (2013) 33-38.
  • [39] M. Zhang, J. Chen, Y. Yu, Y. Zhang, DFT study on the structure of Ni/α-Al2O3 catalysts, Appl. Surf. Sci., 287 (2013) 97-107.
  • [40] N. Wang, M. Zhang, Y. Yu, Distribution of aluminum and its influence on the acid strength of Y zeolite, Microporous Mesoporous Mater., 169 (2013) 47-53.
  • [41] M. Zhang, R. Li, Y. Yu, A DFT Study on the Structure and Properties of Cu/Cr2O3 Catalyst, Chin. J. Chem . 30 (2012) 771-778.
  • [42] R. Li, M. Zhang, Y. Yu, A DFT study on the Cu (1 1 1) surface for ethyl acetate synthesis from ethanol dehydrogenation, Appl. Surf. Sci., 258 (2012) 6777-6784.
  • [43] Z. Geng, M. Zhang, Y. Yu, Theoretical investigation on pyrolysis mechanism of glycerol, Fuel, 93 (2012) 92-98.
  • [44] M. Zhang, Z. Geng, Y. Yu, Density Functional Theory (DFT) Study on the Dehydration of Cellulose, Energy & Fuels, 25 (2011) 2664-2670.

• Patents

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• [1] Operation method for separation of N-hexane and benzene through extraction distillation
• [2] Pretreatment method for cassava materials
• • [3] Method and apparatus for separating isohexane, n-hexane and benzene
  • [4] Separation method and apparatus for n-hexane, isohexane and benzene
  • [5] An extraction agent recycle device and purification method for the separation of n-hexane, isohexane and benzene
  • [6] Production of ethanol from acetic Acid as raw material
  • [7] The method of arrangement of distillation tower and thermosyphon reboiler
  • [8] Synthesis system and method of extractive distillation from N - Hexane, Isohexane and Benzene
  • [9] Method and apparatus for ethylene recovery in vinyl acetate production process
  • [10] A new method for preparing ethyl acetate from bioethanol
  • [11] Preparation of cerium - zirconium nanocomposite oxide microparticles by supercritical anti - solvent technology