朱贻安 - 华东理工大学

研究领域

基于密度泛函理论的第一性原理计算，主要包含表面催化反应的动力学与机理研究，以及催化剂设计；多相催化微观反应动力学计算；基于力场的分子力学计算以及XRD模拟

近期论文

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Yi-An Zhu, Zhi-Jun Sui, Tie-Jun Zhao, Ying-Chun Dai, Zhen-Min Cheng, Wei-Kang Yuan*. Modeling of fishbone-type carbon nanofibers: A theoretical study. Carbon, 2005, 43(8): 1694-9. Yi-An Zhu*, Xing-Gui Zhou*, De Chen, Wei-Kang Yuan. First-principles study of C adsorption and diffusion on the surfaces and in the subsurfaces of nonreconstructed and reconstructed Ni(100). Journal of Physical Chemistry C, 2007, 111(8): 3447-53. Yi-An Zhu*, Ying-Chun Dai, De Chen, Wei-Kang Yuan. First-principles study of C chemisorption and diffusion on the surface and in the subsurfaces of Ni(111) during the growth of carbon nanofibers. Surface Science, 2007, 601(5): 1319-25. Yi-An Zhu*, Ying-Chun Dai, De Chen, Wei-Kang Yuan*. First-principles study of carbon diffusion in bulk nickel during the growth of fishbone-type carbon nanofibers. Carbon, 2007, 45(1): 21-7. Yi-An Zhu*, Ying-Chun Dai, De Chen, Wei-Kang Yuan*. First-principles calculations of CH4 dissociation on Ni(100) surface along different reaction pathways. Journal of Molecular Catalysis A, 2007, 264(1-2): 299-308. Yi-An Zhu, Xing-Gui Zhou*, De Chen, Wei-Kang Yuan. Structure sensitivity of CH3 dissociation on Ni(100) from first-principles calculations. Asia-Pacific Journal of Chemical Engineering, 2009, 4(5), 511-7. Yi-An Zhu, De Chen*, Xing-Gui Zhou*, Wei-Kang Yuan. DFT studies of dry reforming of methane on Ni catalyst. Catalysis Today, 2009, 148(3-4), 260-7. Yi-An Zhu, De Chen*, Xing-Gui Zhou*,Per-Olof Åstrand, Wei-Kang Yuan. First-principles calculations of C diffusion through the surface and subsurface of Ag/Ni(100) and reconstructed Ag/Ni(100). Surface Science, 2010, 604(2), 186-95. Ming-Lei Yang, Yi-An Zhu, Chen Fan, Zhi-Jun Sui, De Chen, Xing-Gui Zhou*. Density functional study of the chemisorption of C1, C2 and C3 intermediates in propane dissociation on Pt(111). Journal of Molecular Catalysis A, 2010, 321(1-2), 42-9. Chen Fan, Yi-An Zhu*, Xing-Gui Zhou, Zhi-Pan Liu*. Catalytic hydrogenation of benzene to cyclohexene on Ru(0001) from density functional theory investigations. Catalysis Today, 2010, in press."