陈兆旭 [教授]
English
联系方法
南京大学化学化工学院
理论与计算化学研究所
江苏省南京市汉口路22#
邮编: 210093
电话: 025-83593353
传真: 025-83686553
Email: zxchen@nju.edu.cn
实验室: 蒙民伟楼702室
组内成员
马秀芳 (博士后)
雷艳华 (博士生)
程峰 (博士生)
毕业或出站成员
何 翔 (博士后)
曹益林 (03博)
唐前林 (03博)
康国俊 (06博)
张 骥 2006年博士后出站
李哲
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。
陈兆旭先生于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，自2004年起在南京大学理论与计算化学研究所工作，现为南京大学教授。
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)
代表著作
四唑化学的现代理论, 肖鹤鸣、陈兆旭著, 科学出版社,2000
近期代表论文
Title: Theoretical Studies of Species Related to Acrolein Hydrogenation
Author(s): Kang Guo-Jun; Ma Jing; Chen Zhao-Xu
Source: CATALYSIS LETTERS Volume: 142 Issue: 2 Pages: 287-293 DOI: 10.1007/s10562-011-0755-3 Published: FEB 2012
Title: Hydrogen-mediated support effects on acrolein hydrogenation over ZnO supported gold clusters
Author(s): Li Zhe; Ding Wei-Ping; Kang Guo-Jun; Chen Zhao-Xu.
Source: CATALYSIS COMMUNICATIONS Volume: 17 Pages: 164-167 DOI: 10.1016/j.catcom.2011.10.033 Published: JAN 5 2012
Title: First-Principles Study of Water Dissociation on PdZn near Surface Alloys
Author(s): Huang Yucheng; Chen Zhao-Xu
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 115 Issue: 38 Pages: 18752-18760 DOI: 10.1021/jp206093e Published: SEP 29 2011
Title: Theoretical studies on the structures and vibrational spectra of Ni, Pd, and Pt phthalocyanines
Author(s): Liu Zhongqiang; Chen Zhao-Xu; Jin Biaobing; et al.
Source: VIBRATIONAL SPECTROSCOPY Volume: 56 Issue: 2 Pages: 210-218 DOI: 10.1016/j.vibspec.2011.02.010 Published: JUL 18 2011
Title: Nanocrystals of CeVO4 Doped by Metallic Heteroions
Author(s): Shen Yeqian; Huang Yucheng; Zheng Sujuan; Guo Xuefeng, Chen Zhao-Xu*, Peng Luming*, and Ding Weiping
Source: INORGANIC CHEMISTRY Volume: 50 Issue: 13 Pages: 6189-6194 DOI: 10.1021/ic200459t Published: JUL 4 2011
Title: Acrolein Adsorption on Gold Clusters, A Theoretical Study of Conjugation Effect on C=C and C=O Interaction with Au Clusters
Author(s): Kang Guo-Jun; Chen Zhao-Xu; Li Zhe
Source: CATALYSIS LETTERS Volume: 141 Issue: 7 Pages: 996-1003 DOI: 10.1007/s10562-011-0569-3 Published: JUL 2011
Title: Decomposition of ethylene on transition metal surfaces M(111). A comparative DFT study of model reactions for M = Pd, Pt, Rh, Ni
Author(s): Basaran Duygu; Aleksandrov Hristiyan A.; Chen Zhao-Xu; et al.
Source: JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL Volume: 344 Issue: 1-2 Pages: 37-46 DOI: 10.1016/j.molcata.2011.04.019 Published: JUN 17 2011
Title: Does confinement effect always enhance catalytic activity? A theoretical study of H-2 dissociation on CNT supported gold clusters
Author(s): Li Zhe; Chen Zhao-Xu; Kang Guo-Jun; et al.
Source: CATALYSIS TODAY Volume: 165 Issue: 1 Pages: 25-31 DOI: 10.1016/j.cattod.2010.11.072 Published: MAY 16 2011
Title: First-principles study towards the reactivity of the Pd(111) surface with low Zn deposition
Author(s): Huang Yucheng; He Xiang; Chen Zhao-Xu
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 134 Issue: 18 Article Number: 184702 DOI: 10.1063/1.3587136 Published: MAY 14 2011
Title: Zinc coverage dependent structure of PdZn surface alloy
Author(s): He Xiang; Huang Yucheng; Chen Zhao-Xu
Source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 13 Issue: 1 Pages: 107-109 DOI: 10.1039/c0cp01344g Published: 2011
Title: Communication: Emergence of localized magnetic moment at adsorbed beryllium dimer on graphene
Author(s): He Xiang; Chen Zhao-Xu; Li Zhaosheng; et al.
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 133 Issue: 23 Article Number: 231104 DOI: 10.1063/1.3524830 Published: DEC 21 2010
Title: Effect of Zn on the adsorption of CO on Pd(111)
Author(s): Huang Yucheng; Ding Weiping; Chen Zhao-Xu
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 133 Issue: 21 Article Number: 214702 DOI: 10.1063/1.3512631 Published: DEC 7 2010
Title: Transformations of Ethylene on the Pd(111) Surface: A Density Functional Study
Author(s): Chen Zhao-Xu; Aleksandrov Hristiyan A.; Basaran Duygu; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 114 Issue: 41 Pages: 17683-17692 DOI: 10.1021/jp104949w Published: OCT 21 2010
Title: Density Functional Investigations of Methanol Dehydrogenation on Pd-Zn Surface Alloy
Author(s): Huang Yucheng; Chen Zhao-Xu
Source: LANGMUIR Volume: 26 Issue: 13 Pages: 10796-10802 DOI: 10.1021/la100619q Published: JUL 6 2010
Title: A density functional study of pentacoordinated phosphorus species in ZSM-5 zeolite
Author(s): Liu Zhongqiang; Chen Zhao-Xu; Ding Weiping; et al.
Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 948 Issue: 1-3 Pages: 99-101 DOI: 10.1016/j.theochem.2010.02.028 Published: MAY 30 2010
Title: Theoretical studies of acrolein hydrogenation on Au-20 nanoparticle
Author(s): Li Zhe; Chen Zhao-Xu; He Xiang; et al.
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 132 Issue: 18 Article Number: 184702 DOI: 10.1063/1.3407439 Published: MAY 14 2010
Title: Theoretical Chemistry and New Energy Sources
Author(s): Chen Zhaoxu; Huang Yucheng; Li Zhe; et al.
Source: PROGRESS IN CHEMISTRY Volume: 21 Issue: 11 Pages: 2271-2284 Published: NOV 2009
Title: Theoretical studies of the interactions of ethylene and formaldehyde with gold clusters
Author(s): Kang Guo-Jun; Chen Zhao-Xu; Li Zhe
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 131 Issue: 3 Article Number: 034710 DOI: 10.1063/1.3167408 Published: JUL 21 2009
Times Cited: 6 (from All Databases)
Title: Theoretical Study of the Role of Indium on the Selectivity of Acrolein Hydrogenation to Propenol on Gold Surfaces
Author(s): He Xiang; Chen Zhao-Xu; Kang Guo-Jun
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 113 Issue: 28 Pages: 12325-12330 DOI: 10.1021/jp9006729 Published: JUL 16 2009
Times Cited: 4 (from All Databases)
Title: A theoretical study of the water gas shift reaction mechanism on Cu(111) model system
Author(s): Tang Qian-Lin; Chen Zhao-Xu; He Xiang
Source: SURFACE SCIENCE Volume: 603 Issue: 13 Pages: 2138-2144 DOI: 10.1016/j.susc.2009.04.011 Published: JUL 1 2009
Times Cited: 19 (from All Databases)
Title: Theoretical Calculations on the Thermodynamics for the Synthesis Reactions of Polyoxymethylene Dimethyl Ethers
Author(s): Lei Yanhua; Sun Qing; Chen Zhaoxu; et al.
Source: ACTA CHIMICA SINICA Volume: 67 Issue: 8 Pages: 767-772 Published: APR 28 2009
Title: Ethylene Conversion to Ethylidyne over Pd(111): Revisiting the Mechanism with First-Principles Calculations
Author(s): Moskaleva Lyudmila V.; Chen Zhao-Xu; Aleksandrov Hristiyan A.; et al.
Source: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 113 Issue: 6 Pages: 2512-2520 DOI: 10.1021/jp8082562 Published: FEB 12 2009
Title: A theoretical study of the effects of the charge state and size of gold clusters on the adsorption and dissociation of H-2
Author(s): Kang Guo-Jun; Chen Zhao-Xu; Li Zhe; et al.
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 130 Issue: 3 Article Number: 034701 DOI: 10.1063/1.3061462 Published: JAN 21 2009
Times Cited: 13 (from All Databases)
Title: Hydrogenation of conjugated C=C and C=O bonds: Quantum chemical preview before metal catalysis
Author(s): Li Zhe; Chen Zhao-Xu; Kang Guojun; et al.
Source: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM Volume: 870 Issue: 1-3 Pages: 61-64 DOI: 10.1016/j.theochem.2008.09.003 Published: DEC 15 2008
Title: Influence of aggregation, defects, and contaminant oxygen on water dissociation at Cu(110) surface: A theoretical study
Author(s): Tang Qian-Lin; Chen Zhao-Xu
Source: JOURNAL OF CHEMICAL PHYSICS Volume: 127 Issue: 10 Article Number: 104707 DOI: 10.1063/1.2751154 Published: SEP 14 2007
Times Cited: 20
Tang QL, Chen ZX
Density functional slab model studies of water adsorption on flat and stepped Cu surfaces
Surf. Sci. 601 (4): 954-964 FEB 15 2007.
Cao YL, Chen ZX
Slab model studies of water adsorption and decomposition on clean and X- (X = C, N and O) contaminated Pd(111) surfaces
Phys. Chem. Chem. Phys. 9 (6): 739-746 2007.
Cao YL, Chen ZX
Theoretical studies on the adsorption and decomposition of H2O on Pd(111) surface
Surf. Sci. 600 (19): 4572-4583 OCT 1 2006.
Lim KH, Chen ZX, Neyman KM, et al.
Comparative theoretical study of formaldehyde decomposition on PdZn, Cu, and Pd surfaces
J. Phys. Chem. B 110 (30): 14890-14897 AUG 3 2006.
Lim KH, Chen ZX, Neyman KM, et al.
Adsorption of acrolein on single-crystal surfaces of silver: Density functional studies
Chem. Phys. Lett. 420 (1-3): 60-64 MAR 10 2006.
Chen ZX, Lim KH, Neyman KM, et al.
Effect of steps on the decomposition of CH3O at PdZn alloy surfaces
J. Phys. Chem. B 109 (10): 4568-4574 MAR 17 2005.
Zhao-Xu Chen, Konstantin M. Neyman, Kok Hwa Lim and Notker Rosch
CH3O Decomposition on PdZn(111), Pd(111), and Cu(111). A Theoretical Study
Langmuir 2004, 20, 8068.
Chen ZX, Kok Hwa-Lim, Neyman KM and Rosch N
Density functional study of methoxide decomposition on PdZn(100)
Phys. Chem. Chem. Phys., 2004, 6(18), 4499.
Chen ZX, Neyman KM and Rosch N
Theoretical study of segregation of Zn and Pd in Pd-Zn alloys
Surf. Sci. 2004，548 (1-3), 291.
Chen ZX, Neyman KM, Gordienko AB and Rosch N
Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies
Phys. Rev. B，2003，68 (7), 075417.
Chen ZX, Chen Y and Jiang YS
Comparative study of ABO3 perovskite compounds. 1. ATiO3 (A = Ca, Sr, Ba, and Pb) perovskites
J. Phys. Chem. B，2002，106 (39): 9986.
Chen ZX, Chen Y and Jiang YS
DFT study on ferroelectricity of BaTiO3
J. Phys. Chem. B，2001，105 (24), 5766.
