.png){kind=icon}
返回
.png){kind=icon}
.png){kind=icon}
.png){kind=icon}
.png){kind=icon}
.png){kind=icon}
摘要
En 中文
The concept of bond strength is of essence for modeling every kind of reactive chemistry. Particularly within the field of catalysis and surface science, the interaction strength of adsorbates to surfaces affects the activity, selectivity, and stability of intermediates and transition states. Here, we introduce a simple approach to chemical reactions through an analogy with business. We regard rehybridization as the investment a molecule makes to prepare its electronic and geometrical structure to form new bonds. The resulting bond strength is the total proceeds from bond formation, and the difference (exothermicity) is the profit. The predictive power lies in the fact that any change in the electronic structure to prepare for bond formation requires the involvement of specific excited states. Thus, with knowledge of the energy needed for this excitation (investment) and the strength of the resulting interaction one can predict whether a specific reaction or bonding mode will be favored. We apply this concept to rationalize observed binding modes at surfaces and the often observed large structural changes even for weakly chemisorbed systems and finally to justify using small metal clusters to correct chemisorption energies from periodic DFT calculations.
Keyword:
RAY-EMISSION SPECTROSCOPY
DENSITY-FUNCTIONAL THEORY
SURFACE CHEMICAL-BOND
METAL-SURFACES
ELECTROCHEMICAL REDUCTION
ELECTRONIC-STRUCTURE
SCALING RELATIONS
CO
CHEMISORPTION
OXYGEN
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
