The impact of Cu atoms on the reactivity of ZrO2 oligomers

被引：3

作者：

Herrera, Barbara ^{[1
,2
]}

Gracia, Francisco ^{[2
,3
]}

Araya, Paulo ^{[2
,3
]}

Toro-Labbe, Alejandro ^{[1
,2
]}

机构：

[1] Pontificia Univ Catolica Chile, Fac Quim, Dept Quim Fis, QTC, Santiago 6094411, Chile

[2] Ctr Invest Interdisciplinaria Avanzada Ciencias M, Santiago, Chile

[3] Univ Chile, Dept Ingn Quim, Santiago, Chile

来源：

JOURNAL OF MOLECULAR MODELING | 2009年 / 15卷 / 04期

关键词：

Zirconia; DFT; Copper; Theoretical; EFFECTIVE CORE POTENTIALS; METHANOL SYNTHESIS; MOLECULAR CALCULATIONS; ZIRCONIA MORPHOLOGY; CHEMICAL-REACTIONS; CATALYSTS; ADSORPTION; MONOXIDE; PRINCIPLES; H-2;

D O I：

10.1007/s00894-008-0393-x

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A theoretical study on (ZrO2)(n) (n=1-5) and Cu/ZrO2 oligomers is presented, DFT/B3LYP/6-31G** calculations along with Lanl2DZ pseudopotentials on metallic centers have been used to predict ionization potentials and electron affinities, chemical potentials and bandgaps indicating that the reactivity reaches reasonably constant values at n=5. The effect of copper atoms adsorbed on (ZrO2) n is discussed and the reactivity of oligomers of ZrO2 and Cu/ZrO2 are compared, results indicate that Cu activates the systems by localizing the specific nucleophilic and electrophilic reactivity.

引用

页码：405 / 410

页数：6

共 44 条

[1]

[Anonymous], 1987, ELECTRONEGATIVITY ST

[2]

[Anonymous], 1960, The Nature of the Chemical Bond, 3rd ed

[3] Cu/ZrO2 catalysts for NO-CH4 reaction [J].