Confinement effects on alloy reactivity

被引：9

作者：

Ramirez-Caballero, Gustavo E. ^{[1
]}

Balbuena, Perla B. ^{[1
,2
]}

机构：

[1] Texas A&M Univ, Mat Sci & Engn Program, College Stn, TX 77843 USA

[2] Texas A&M Univ, Dept Chem Engn, College Stn, TX 77843 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2010年 / 12卷 / 39期

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; ALGORITHM;

D O I：

10.1039/c0cp00464b

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：

Density functional theory is used to characterize reactivity in systems confined between alloy surfaces separated by a gap from three to 10 angstrom. It is found that the proximity of a second surface alters the geometric and electronic properties of the first one, and the changes are related to the nature of the interacting surfaces. These phenomena are explored by analysis of the dissociation of molecular oxygen and that of water in the confined systems. The results suggest that such confinement effects may be further designed for specific applications by tuning the alloy composition.

引用

页码：12466 / 12471

页数：6

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