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Adsorption and Oxidation of CO on the Highly Active Catalyst CU-CEO2 （111）: First Principles Study

Author: HeBingLing
Tutor: YangZongXian
School: Henan Normal
Course: Condensed Matter Physics
Keywords: CO Adsorption Oxidation Cu - CeO2 111 DFT U
CLC: O469
Type: Master's thesis
Year: 2010
Downloads: 91
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Abstract


Cu-CeO 2 material can be used as a series of important reactions (such as : water gas shift catalyst of low-temperature oxidation of CO, SOx ) , the same time Cu / the CEO 2 < / sub > - YSZ as the solid oxide fuel cell anode material also has good resistance to carbon deposition . But related theoretical research is still relatively lagging behind , Cu adsorption the CEO 2 < / sub > and Cu doped CeO of 2 < / sub > system characteristics and theoretical studies of the catalytic mechanism is relatively small , in order to more in-depth Cu-CeO 2 system stability and catalytic activity of Cu in pure ideal the CEO 2 < / sub > surface adsorption and surface doping system system. In this paper, based on the generalized gradient approximation projector augmented plane wave (projector augmented wave) pseudopotential supercell models with three-dimensional periodic boundary conditions , using first-principles method , systematic study of Cu in CEO 2 < / sub > ( 111 ) surface adsorption system and Cu - doped the CEO 2 < / sub > system [ Cu replace the CEO 2 < / sub > ( 111 ) surface of a Ce atom system , namely Cu 0.08 Ce 0.92 O2 (111)] of the atomic structure , electronic structure and chemical activity . And further study of CO on Cu 0.08 Ce 0.92 O2 (111) Adsorption and oxidation . The study found that Cu atoms in the the ideal pure the CeO 2 < / sub > ( 111 ) adsorption , Cu ( I ) , and inhibit the formation of oxygen vacancies due to the adsorption of Cu ; Cu in CeO 2 < / Sub > ( 111 ) surface doping of the system , after the optimization of the structure of a Cu atom in a plane formed by a surface layer of oxygen , two oxygen layer and a third layer of oxygen , the formation of a localized CuO phase , and the display Cu ( II ) . Cu doping contributed greatly to the formation of surface oxygen vacancies , the the CEO 2 < / sub > of catalytic activity . < / Sub > Cu 0.08 Ce 0.92 < / sub > O2 , CO ( 111 ) surface in addition to the presence of physical adsorption of the weak and strong chemisorption ( formed the CO 3 < / sub > structure ) , but also can be directly oxidized into CO2. The above findings help further understanding of the Cu x Ce 1-x O 2 nature of the system , and Cu / CeO 2 < the explanation of the principle of anti- C deposition / sub> as a solid oxide fuel cell anode material .

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