陈兆旭
金属及金属氧化物固体表面的多相催化反应的理论研究
个性化签名
- 姓名:陈兆旭
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学术头衔:
博士生导师
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学科领域:
勘查地质学
- 研究兴趣:金属及金属氧化物固体表面的多相催化反应的理论研究
陈兆旭博士现主要从事金属及金属氧化物固体表面的多相催化反应的理论研究。他于1999年在南京理工大学获得博士学位,1999年6月至2001年10月为南京大学化学系博士后,2001年11月至2004年7月(其中前一年半受Alexander von Humboldt基金资助)在Technische Universität München物理与理论化学研究所从事表面催化的理论研究。 陈兆旭博士是2001年度全国优秀博士学位论文获得者,曾获部级科技进步二等奖一项。
获奖情况:
2001年全国优秀博士学位论文
科研项目:
金属及金属氧化物组装修饰的多孔催化材料
"973"子课题 (2004.01-2008.12)
甲醇水蒸汽重整反应机理的理论研究
全国优秀博士学位论文专项资金 (2002.01-2006.12)
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171
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成果数
4
【期刊论文】Density functional slab model studies of water adsorption on flat and stepped Cu surfaces
陈兆旭, Qian-Lin Tang, Zhao-Xu Chen *
Surface Science 601(2007)954-964,-0001,():
-1年11月30日
Density functional and periodic slab model calculations are performed to study adsorption of water on various Cu surfaces, focusing on monomers and dimers at the planar Cu surfaces and monomers at stepped ones. Single water molecules tend to weakly bind to atop positions with the molecular plane basically parallel to the substrate surface on the planar surfaces or the step plane on the stepped surfaces with negligible structural deformation of water. The experimental adsorption energies of water on the (111) and (100) surfaces are about twice as large as the theoretical values of monomerically adsorbed water. This phenomenon is demonstrated to be due to formation of water clusters and/or existence of surface defects. It is revealed that the most favorable hexagonal ring superstructure on Cu(110) is a four-layer structure, not the commonly accepted bi-layer configuration. We found that the adsorption energy of monomeric water correlates linearly with following quantities, respectively: the bond length and the stretching frequency of the Cu-O bond, the coordination number of the surface Cu atom, the surface work function of the clean surface and the 1b1 MO energy shift with respect to the value in the gas phase.
Density functional calculations, Adsorption, Adsorption energy, Low index single crystal surfaces, Stepped single crystal surfaces, Copper, Water
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【期刊论文】Adsorption of acrolein on single-crystal surfaces of silver: Density functional studies
陈兆旭, Kok Hwa Lim a, Zhao-Xu Chen a, b, Konstantin M. Neyman c, d, Notker Rosch a, *
Chemical Physics Letters 420(2006)60-64,-0001,():
-1年11月30日
Silver selectively catalyzes the hydrogenation of the C=O group of a,b-unsaturated aldehydes, indicating preferential adsorptioninduced activation of this bond compared to the adjacent C=C bond. Using a density functional method and periodic slab models, we studied the propensity of the flat Ag(110) and the stepped Ag(221) surfaces to activate the C=O bond of adsorbed acrolein. Our calculations show acrolein to interact only weakly with all adsorption sites under study (by at most 35 kJ mol-1), resulting in very limited bond activation. Therefore, we conclude that other active sites on silver catalysts participate in the experimentally observed selective hydrogenation.
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【期刊论文】Theoretical study of segregation of Zn and Pd in Pd-Zn alloys
陈兆旭, Zhao-Xu Chen , Konstantin M. Neyman *, Notker Rosch
Surface Science 548(2004)291-300,-0001,():
-1年11月30日
Surface segregation of Zn and Pd in PdZn alloys was investigated based on density functional calculations using periodic slab models. The segregation propensity of Pd-Zn films was found to be support-dependent: Zn showed a stronger propensity to segregate on Zn support than on Pd support; likewise, for Pd the propensity was stronger on Pd support than on Zn support. In self-supported 1:1 alloy films, segregation of neither Zn nor Pd was favorable. Segregation was suppressed due to the fact that Pd-Zn heteronuclear bonds are stronger than the corresponding homonuclear bonds Pd-Pd and Zn-Zn. However, in films rich in Zn or Pd, segregation of the dominant component was possible. For instance, when a monolayer of Pd is deposited on a Zn(0001) film, segregation of Zn is calculated energetically favorable, in agreement with experimental observations. With increasing Zn concentration in the top surface layer, the corrugation of alloy films was reduced.
Density functional calculations, Surface segregation, Palladium, Zinc, Alloys
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【期刊论文】Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies
陈兆旭, Zhao-Xu Chen, Konstantin M. Neyman, Aleksey B. Gordienko, and Notker Rosch*
PHYSICAL REVIEW B 68, 075417(2003),-0001,():
-1年11月30日
Geometric parameters of binary (1:1) PdZn and PtZn alloys with CuAu-L10 structure were calculated with a density functional method. Based on the total energies, the alloys are predicted to feature equal formation energies. Calculated surface energies of PdZn and PtZn alloys show that (111) and (100) surfaces exposing stoichiometric layers are more stable than (001) and (110) surfaces comprising alternating Pd (Pt) and Zn layers. The surface energy values of alloys lie between the surface energies of the individual components, but they differ from their composition weighted averages. Compared with the pure metals, the valence d-band widths and the Pd or Pt partial densities of states at the Fermi level are dramatically reduced in PdZn and PtZn alloys. The local valence d-band density of states of Pd and Pt in the alloys resemble that of metallic Cu, suggesting that a similar catalytic performance of these systems can be related to this similarity in the local electronic structures.
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