Structure-Dependent Strain Effects

被引：11
|
作者：
Dietze, Elisabeth M. [1 ,2 ]
Gronbeck, Henrik [1 ,2 ]
机构：
[1] Chalmers Univ Technol, Dept Phys, S-41296 Gothenburg, Sweden
[2] Chalmers Univ Technol, Competence Ctr Catalysis, S-41296 Gothenburg, Sweden
来源：
CHEMPHYSCHEM | 2020年 / 21卷 / 21期
基金：
瑞典研究理事会;
关键词：
computational chemistry; density functional theory; transition metal surfaces; strain; surface science; TOTAL-ENERGY CALCULATIONS; ADSORPTION PROPERTIES; METAL NANOPARTICLES; REACTIVITY; TRANSITION;
D O I：
10.1002/cphc.202000694
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 calculations of atomic and molecular adsorption on (111) and (100) metal surfaces reveal marked surface and structure dependent effects of strain. Adsorption in three-fold hollow sites is found to be destabilized by compressive strain whereas the reversed trend is commonly valid for adsorption in four-fold sites. The effects, which are qualitatively explained using a simple two-orbital model, provide insights on how to modify chemical properties by strain design.
引用
收藏
页码：2407 / 2410
页数：4
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