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 barri...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.展开更多
In this paper, we establish the existence of a global attractor for a coupled κ-dimensional lattice dynamical system governed by a discrete version of the Klein-Gordon-SchrSdinger Equation. An estimate of the upper b...In this paper, we establish the existence of a global attractor for a coupled κ-dimensional lattice dynamical system governed by a discrete version of the Klein-Gordon-SchrSdinger Equation. An estimate of the upper bound of the Kohnogorov ε-entropy of the global attractor is made by a method of element decomposition and the covering property of a polyhedron by balls of radii ε in a finite dimensional space. Finally, a scheme to approximate the global attractor by the global attractors of finite-dimensional ordinary differential systems is presented .展开更多
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.
基金Supported by thc National Natural Science Foundation of China （No.10471086）. Acknowledgements. The authors thank the reviewers very much for their useful suggestions and comments.
文摘In this paper, we establish the existence of a global attractor for a coupled κ-dimensional lattice dynamical system governed by a discrete version of the Klein-Gordon-SchrSdinger Equation. An estimate of the upper bound of the Kohnogorov ε-entropy of the global attractor is made by a method of element decomposition and the covering property of a polyhedron by balls of radii ε in a finite dimensional space. Finally, a scheme to approximate the global attractor by the global attractors of finite-dimensional ordinary differential systems is presented .
