Theoretical analysis of K adsorption on TiO2(110) rutile surface

被引：23

作者：

Calzado, CJ ^{[1
]}

San Miguel, MA ^{[1
]}

Sanz, JF ^{[1
]}

机构：

[1] Univ Seville, Fac Quim, Dept Quim Fis, E-41012 Seville, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1999年 / 103卷 / 03期

关键词：

D O I：

10.1021/jp982994+

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The interaction between K atoms and the (110)rutile surface was analyzed by performing ab initio Hartree-Fock calculations and molecular dynamics simulations, demonstrating that the interaction is mainly electrostatic. The preferential sites of adsorption were determined, and the effect of the coverage was studied. Our results show a maximum coverage from which it is not possible to model the deposition process by a classical method. This limit corresponds to a K/Ti(surface) ratio of 0.10, which could be related to the maximum decrease of the work function found experimentally.

引用

页码：480 / 486

页数：7

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