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| 1 | Acetate coverage effect on the reactivity of vinyl acetate synthesis on Pd/Au alloy surfaces显示文摘Vinyl acetate (VA) synthesis on Pd/Au(111) and Pd/Au(100) surfaces has been systematically investigated through first-principles density functional theory (DFT) calculations. The DFT results showed that for VA synthesis, the 'Samanos' reaction mechanism (i.e., direct coupling of coadsorbed ethylene and acetate species and subsequent β-hydride elimination to form VA) is more favorable than the 'Moiseev' mechanism (i.e., ethylene first dehydrogenates to form vinyl species which then couple with the coadsorbed acetate species to form VA). More importantly, it was found the surface coverage of acetate has a significant effect on the reactivity of VA synthesis, and the activation energy of the rate-controlling step on Pd/Au(100) surface is smaller than that on Pd/Au(111) surface (0.88 vs. 0.95 eV), indicating the former is more active than the latter. | Bin Xing Zizhang Wei Guichang Wang | 2013 | Journal of Energy Chemistry2013，22，4： | 3 |
| 2 | Review on the corrosion-promotion activity of graphene and its inhibition显示文摘Graphene films(GFs) and graphene-reinforced nanocomposite coatings(GNCs) have received unprecedented attention for corrosion protection because graphene possesses a remarkable chemical inertness and is completely impermeable to aggressive chemicals. However, the high electric conductivity and positive potential of graphene make graphene-based metal protectors tend to exhibit an undesirable high corrosion-promotion activity(CPA), which is widely known as the phenomenon that graphene connecting with metal accelerates the corrosion of metal substrate by inducing micro-galvanic corrosion at the defect sites of GFs or GNCs in aggressive environments. Therefore, inhibiting the CPA of graphene is currently a key focus for the application of graphene in the field of corrosion protection. In this review, the mechanisms, influencing factors, and inhibition strategies of the CPA of GFs and GNCs are highlighted from the point of view of corrosion science to address the bottlenecks and challenges for future research and potential applications of graphene for corrosion protection. | Wen Sun Yanjia Yang Zhengqing Yang Lida Wang Jing Wang Dake Xu Guichang Liu | 2021 | Journal of Materials Science & Technology2021，，32： | 2 |
| 3 | Density Functional Theoretical Studies on the Methanol Adsorption and Decomposition on Ru(0001) Surfaces显示文摘 | LIU Jianhong LV Cunqin JIN Chun GUO Yong WANG Guichang | 2016 | Chemical Research in Chinese Universities2016，32，2： | 2 |
| 4 | Theoretical Studies of the Substitution Patterns of Boron-Nitrogen (BN) Fullerenes:From C50 up to C20B15N15 CBN Ball显示文摘 | Shang Zhenfeng Wang Guichang | 2005 | Journal of Physical Chemistry A2005，109，： | 1 |
| 5 | Study on dichlorocarbene cycloaddition isomers of armchair sin-gl-walled carbon nanotubes显示文摘 | Li Ruifang Shang Zhenfeng Wang Guichang | 2002 | Joumal of Molecular Structure(Theochem)2002，583，： | 1 |
| 6 | Corrosion behavior of electrolcss deposited Ni-Cu-P coating in flue gas condensate显示文摘 | Liu Guichang Yang Lijun Wang Lida Wang Suilin Liu Chongyang Wang Jing | | 0，，： | 1 |
| 7 | Fuzzy space periodic symmetries for polyynes and their cyano-compounds显示文摘 | Xuezhuang Zhao Zhengfeng Shang Guichang Wang Xiufang Xu Ruifang Li Yinming Pan Zucheng Li | 2008 | Journal of Mathematical Chemistry2008，，3： | 1 |
| 8 | The fuzzy D6h-symmetries of azines molecules and their molecular orbitals显示文摘 | Xuezhuang Zhao Guichang Wang Xiufang Xu Yinming Pan Ruifang Li Zhengfeng Shang Zucheng Li | 2008 | Journal of Mathematical Chemistry2008，，2： | 1 |
| 9 | The Fuzzy D2h-symmetries of Ethylene Tetra-halide Molecules and their Molecular Orbitals显示文摘 | Xuezhuang Zhao Xiufang Xu Guichang Wang Yinming Pan Zhenfeng Shang Ruifang Li | 2007 | Journal of Mathematical Chemistry2007，，2： | 1 |
| 10 | Fuzzy Symmetries for Linear Molecules and their Molecular Orbitals显示文摘 | Xiufang Xu Guichang Wang Xuezhuang Zhao Yinming Pan Yunxiao Liang Zhenfeng Shang | 2007 | Journal of Mathematical Chemistry2007，，2： | 1 |
| 11 | Se- lective oxidation of propylamine on oxygen-covered Au (111) :a DFT study显示文摘 | Pang Xianyong Wang Juanjuan Wang Guichang | 2012 | Journal of Molecular Model- ing2012，18，8： | 1 |
| 12 | Effects of supporting electro- lyte on galvanic deposition of Cu < sub > 2 O crystals 显示文摘 | Wang Lida Guichang Liu | 2011 | Electrochimica Acta2011，56，18： | 1 |
| 13 | Hexagonal boron nitride/poly(vinyl butyral)composite coatings for corrosion protection of copper显示文摘Hexagonal boron nitride(h-BN)fillers are incorporated into poly(vinyl butyral)(PVB)coatings to improve the corrosion protection performance of copper.It has been revealed that the h-BN fillers exhibit an excellent dispersiblility in PVB coating due to the non-covalent interactions between h-BN fillers and the PVB molecules.Electrochemical characterization reveals that the corrosion resistance of the BN-reinforced PVB(BN-P)coating is 5-6 orders of magnitude higher than that of the pristine PVB coating.Photographs and metallography show that the copper substrate beneath the BN-P coating does not suffer from corrosion after immersion for 2 months,indicating that the BN-P coating can provide a long-term protective barrier for the underlying copper substrate.Loading 0-0.25 g h-BN fillers in 2.0 g PVB,the corrosion protection performance increases with increasing the loading of h-BN fillers.The scratch test results suggest that h-BN fillers do not accelerate copper corrosion when the BN-P coating is damaged. | Jing Wang Ning Wang Mengnan Liu Chengyue Ge Baorong Hou Guichang Liu Wen Sun Yiteng Hu Yanli Ning | 2022 | Journal of Materials Science & Technology2022，，1： | 1 |
| 14 | Investigation of the active sites of CO2 hydrogernation to methanol over a Cu-based catalyst by the UBI-QEP approach显示文摘 | Wang Guichang Zhao Yuzang Cai Zunsheng | 2000 | Suf Sci2000，465，1： | 1 |
| 15 | Theoretical studies of adsorption property on Ir_4/MgO and Ir_4/γ-Al_2O_3显示文摘The adsorption properties of atomic and molecular species on Ir4/MgO and Ir4/γ-Al2O3 have been systematically studied by means of planewave density functional theory(DFT)calculations using the periodic boundary conditions.The binding energies of these species were ordered as follows:H2O | Xianyong Pang Duichun Li Zizhang Wei Jinmo Zhao Guichang Wang | 2011 | Journal of Natural Gas Chemistry2011，20，6： | 1 |
| 16 | Metal catalyzed ethylene epoxidation:A comparative density functional theory study显示文摘Ethylene epoxidation on Ag(111), Pt(111), Rh(111) and Mo(100) has been studied by density functional theory (DFT) calculations. The results show that the adsorption energies of possible adsorbed species involved in the ethylene epoxidation increase in the order: Ag | Ruipeng Ren Yongkang Lu Xianyong Pang Guichang Wang | 2011 | Journal of Natural Gas Chemistry2011，20，3： | 0 |
| 17 | Adsorption of cyclohexene and its dehydrogenation intermediates on nAu/Pt(100)(n = 0, 1, 2) surfaces: A DFT study显示文摘Adsorption of cyclohexene and its dehydrogenation intermediates on the nAu/Pt(100) (n = 0, 1, 2 means clean Pt, one monolayer and two layers of Au covered Pt surfaces, respectively.) has been investigated by self-consistent (GGA-PW91) density functional theory combined with periodic slab model. It is found that on the clean platinum, there are two kinds of favorable adsorption sites, i.e., hollow sites and bridge sites, and the adsorption energy at the hollow site is larger than that at the bridge site. However, on the Au/Pt and 2Au/Pt surfaces, there are three kinds of adsorption sites, and the adsorption energies are alike at both the bridge site and the top site. The magnitude order of the adsorption energies is as follows: clean Pt > Au/Pt > 2Au/Pt. The configurations of cyclohexene molecule have been distorted a little during the geometry optimizations. The lengths of C–M (M = Pt or Au, on the top layer of the slab) bonds are closely related to the corresponding adsorption energies. | Hongyan Ma Wenge Xu Zhenfeng Shang Guichang Wang | 2011 | Journal of Natural Gas Chemistry2011，20，1： | 0 |
| 18 | Why is metallic Pt the best catalyst for methoxy decomposition?显示文摘The decomposition of methoxy on Cu(111), Ag(111), Au(111), Ni(111), Pt(111), Pd(111), and Rh(111) has been studied in detail by the density functional theory calculations. The calculated activation barriers were successfully correlated with the coupling matrix element V 2 ad and the d-band center (ε d ) for the group IB metals and group VIII metals, respectively. By comparison of the activation energy barriers of the methoxy decomposition on different metals, it was found that Pt is the best catalyst for methoxy decomposition. The possible reason why the metallic Pt is the best catalyst has been analyzed from both the energetic data and the electronic structure information, that is, methoxy decomposition on Pt(111) has the largest exothermic behavior due to the closest p-band center of the CH 3 O among all metals after the adsorption. | Ruipeng Ren Cuiyu Niu Shaoyue Bu Yuhua Zhou Yongkang Lv Guichang Wang | 2011 | Journal of Natural Gas Chemistry2011，20，1： | 0 |
| 19 | Fuzzy ta/2 symmetries of straight chain conjugate polyene molecules显示文摘On the basis of our recent studies on the molecular fuzzy point group symmetry,we further probe into the more complicated planar one-dimensional fuzzy periodic molecules-straight chain conjugate polyene.Except for the fuzzy translation transformation,the space transformation of the fuzzy screw rotation and the glide plane will be referred to.In addition,other fuzzy point symmetry transformation lain in the space transformation is discussed.Usually there is a correlation between the fuzzy symmetry characterization caused by the transition of the point symmetry elements and by certain space symmetry transformation.For the molecular orbital,the irreducible representation component is analyzed besides the membership function of the fuzzy symmetry transformation.Also,we inquire into the relativity between some molecular property and the fuzzy symmetry characterization. | LI Yun ZHAO XueZhuang XU XiuFang SHANG ZhenFeng ZHOU Zhen CAI ZunSheng WANG GuiChang LI RuiFang | 2009 | Science China Chemistry2009，52，11： | 0 |
| 20 | A DFT+U Investigation on Methylamine Decomposition Catalyzed by Pt4 Cluster Supported on Oxygen Defective Rutile(110) TiO2显示文摘 | LU Cunqin LIU Jianhong JIN Chun GUO Yong WANG Guichang | 2017 | Chemical Research in Chinese Universities2017，33，3： | 0 |
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